Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study
Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic...
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| Autor*in: |
Yu, Bing-Yi [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2021transfer abstract |
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| Übergeordnetes Werk: |
Enthalten in: Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India - Desai, Akshatha G. ELSEVIER, 2021, Amsterdam [u.a.] |
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| Übergeordnetes Werk: |
volume:128 ; year:2021 ; pages:0 |
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| DOI / URN: |
10.1016/j.physe.2021.114619 |
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ELV052943615 |
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| 245 | 1 | 0 | |a Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study |
| 264 | 1 | |c 2021transfer abstract | |
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| 520 | |a Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. | ||
| 520 | |a Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. | ||
| 650 | 7 | |a Electronic structure |2 Elsevier | |
| 650 | 7 | |a Dual-doping |2 Elsevier | |
| 650 | 7 | |a Density functional theory |2 Elsevier | |
| 650 | 7 | |a Twin graphene |2 Elsevier | |
| 700 | 1 | |a Xie, You |4 oth | |
| 700 | 1 | |a Wu, Xiu |4 oth | |
| 700 | 1 | |a Gao, Yue |4 oth | |
| 700 | 1 | |a Wang, Su-Fang |4 oth | |
| 700 | 1 | |a Zhang, Jian-Min |4 oth | |
| 773 | 0 | 8 | |i Enthalten in |n North-Holland, Elsevier Science |a Desai, Akshatha G. ELSEVIER |t Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India |d 2021 |g Amsterdam [u.a.] |w (DE-627)ELV006775543 |
| 773 | 1 | 8 | |g volume:128 |g year:2021 |g pages:0 |
| 856 | 4 | 0 | |u https://doi.org/10.1016/j.physe.2021.114619 |3 Volltext |
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10.1016/j.physe.2021.114619 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001374.pica (DE-627)ELV052943615 (ELSEVIER)S1386-9477(21)00001-1 DE-627 ger DE-627 rakwb eng 630 640 VZ Yu, Bing-Yi verfasserin aut Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Electronic structure Elsevier Dual-doping Elsevier Density functional theory Elsevier Twin graphene Elsevier Xie, You oth Wu, Xiu oth Gao, Yue oth Wang, Su-Fang oth Zhang, Jian-Min oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:128 year:2021 pages:0 https://doi.org/10.1016/j.physe.2021.114619 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 128 2021 0 |
| spelling |
10.1016/j.physe.2021.114619 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001374.pica (DE-627)ELV052943615 (ELSEVIER)S1386-9477(21)00001-1 DE-627 ger DE-627 rakwb eng 630 640 VZ Yu, Bing-Yi verfasserin aut Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Electronic structure Elsevier Dual-doping Elsevier Density functional theory Elsevier Twin graphene Elsevier Xie, You oth Wu, Xiu oth Gao, Yue oth Wang, Su-Fang oth Zhang, Jian-Min oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:128 year:2021 pages:0 https://doi.org/10.1016/j.physe.2021.114619 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 128 2021 0 |
| allfields_unstemmed |
10.1016/j.physe.2021.114619 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001374.pica (DE-627)ELV052943615 (ELSEVIER)S1386-9477(21)00001-1 DE-627 ger DE-627 rakwb eng 630 640 VZ Yu, Bing-Yi verfasserin aut Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Electronic structure Elsevier Dual-doping Elsevier Density functional theory Elsevier Twin graphene Elsevier Xie, You oth Wu, Xiu oth Gao, Yue oth Wang, Su-Fang oth Zhang, Jian-Min oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:128 year:2021 pages:0 https://doi.org/10.1016/j.physe.2021.114619 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 128 2021 0 |
| allfieldsGer |
10.1016/j.physe.2021.114619 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001374.pica (DE-627)ELV052943615 (ELSEVIER)S1386-9477(21)00001-1 DE-627 ger DE-627 rakwb eng 630 640 VZ Yu, Bing-Yi verfasserin aut Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Electronic structure Elsevier Dual-doping Elsevier Density functional theory Elsevier Twin graphene Elsevier Xie, You oth Wu, Xiu oth Gao, Yue oth Wang, Su-Fang oth Zhang, Jian-Min oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:128 year:2021 pages:0 https://doi.org/10.1016/j.physe.2021.114619 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 128 2021 0 |
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10.1016/j.physe.2021.114619 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001374.pica (DE-627)ELV052943615 (ELSEVIER)S1386-9477(21)00001-1 DE-627 ger DE-627 rakwb eng 630 640 VZ Yu, Bing-Yi verfasserin aut Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study 2021transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. Electronic structure Elsevier Dual-doping Elsevier Density functional theory Elsevier Twin graphene Elsevier Xie, You oth Wu, Xiu oth Gao, Yue oth Wang, Su-Fang oth Zhang, Jian-Min oth Enthalten in North-Holland, Elsevier Science Desai, Akshatha G. ELSEVIER Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India 2021 Amsterdam [u.a.] (DE-627)ELV006775543 volume:128 year:2021 pages:0 https://doi.org/10.1016/j.physe.2021.114619 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U AR 128 2021 0 |
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Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study |
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Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. |
| abstractGer |
Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. |
| abstract_unstemmed |
Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices. |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV052943615</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230626033958.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">210910s2021 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.physe.2021.114619</subfield><subfield code="2">doi</subfield></datafield><datafield tag="028" ind1="5" ind2="2"><subfield code="a">/cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001374.pica</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV052943615</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S1386-9477(21)00001-1</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">630</subfield><subfield code="a">640</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Yu, Bing-Yi</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021transfer abstract</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">z</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zu</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic direct bandgap. To explore the excellent properties and potential applications of twin graphene, we performed first-principle density functional theory calculations on the structural, electronic, and magnetic properties of twin graphene with dual-doping of Al and Y (YB, N, O) atoms at different sites (ortho, meta, and para). The combined processes of the formation of all Al–Y dual-doped twin graphene (AlY-TG) systems are exothermic and form stable dual-doped structures, and the most stable structure is the AlB-TG system. For the B, N, or O atoms at the same doped site, the stability decreases in the order of AlB-TG, AlN-TG, and AlO-TG. Dual-doping regulates the bandgap of twin graphene in the cases of AlB and AlN doping. A transition from a semiconducting material into a metal is observed when AlO doping is used, while a transition from a direct semiconductor into an indirect semiconductor is observed for AlB doping at the ortho site. Different magnetic moments of the AlY-TG systems are observed for different Y atoms placed at different doping sites. The AlN-TG system remains nonmagnetic, while the AlB-TG system has a magnetic moment of 1.01 μ B only in the meta site, and the AlO-TG systems have magnetic moments of 0.50 μ B and 0.56 μ B in the ortho and meta sites, respectively. Moreover, different doping concentrations can effectively affect the electronic structures and magnetisms of the AlY-TG systems. For doping concentrations of 5.6% and 11.1% at the meta site, the AlB-TG systems exhibit metal characteristics with a high spin polarization. The results show that the electronic and magnetic properties of twin graphene can be modulated via Al–Y (YB, N, O) dual-doping, indicating that twin graphene has potential applications in nanomagnets and spintronics devices.</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Electronic structure</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Dual-doping</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Density functional theory</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Twin graphene</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Xie, You</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Wu, Xiu</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Gao, Yue</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Wang, Su-Fang</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhang, Jian-Min</subfield><subfield code="4">oth</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="n">North-Holland, Elsevier Science</subfield><subfield code="a">Desai, Akshatha G. ELSEVIER</subfield><subfield code="t">Characterization of a 7 bp indel in MARCH1 promoter associated with reproductive traits in Malabari and Attappady Black goats of India</subfield><subfield code="d">2021</subfield><subfield code="g">Amsterdam [u.a.]</subfield><subfield code="w">(DE-627)ELV006775543</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:128</subfield><subfield code="g">year:2021</subfield><subfield code="g">pages:0</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.1016/j.physe.2021.114619</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">128</subfield><subfield code="j">2021</subfield><subfield code="h">0</subfield></datafield></record></collection>
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