Tunable electronic properties of porous graphitic carbon nitride (C 6 N 7 ) monolayer by atomic doping and embedding: A first-principle study
Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 mo...
Ausführliche Beschreibung
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| Autor*in: |
Bafekry, A. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
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2022transfer abstract |
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| Übergeordnetes Werk: |
Enthalten in: Characterising shape patterns using features derived from best-fitting ellipsoids - Gontar, Amelia ELSEVIER, 2018, a journal devoted to applied physics and chemistry of surfaces and interfaces, Amsterdam |
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| Übergeordnetes Werk: |
volume:583 ; year:2022 ; day:1 ; month:05 ; pages:0 |
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| DOI / URN: |
10.1016/j.apsusc.2021.152270 |
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| 245 | 1 | 0 | |a Tunable electronic properties of porous graphitic carbon nitride (C 6 N 7 ) monolayer by atomic doping and embedding: A first-principle study |
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| 520 | |a Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. | ||
| 520 | |a Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. | ||
| 650 | 7 | |a Atomic embedding |2 Elsevier | |
| 650 | 7 | |a Tunable electronic properties |2 Elsevier | |
| 650 | 7 | |a First-principle study |2 Elsevier | |
| 650 | 7 | |a Atomic doping |2 Elsevier | |
| 650 | 7 | |a Porous graphitic carbon nitride |2 Elsevier | |
| 650 | 7 | |a C6N7 monolayer |2 Elsevier | |
| 700 | 1 | |a Faraji, M. |4 oth | |
| 700 | 1 | |a Hieu, N.N. |4 oth | |
| 700 | 1 | |a Bagheri Khatibani, A. |4 oth | |
| 700 | 1 | |a Fadlallah, Mohamed M. |4 oth | |
| 700 | 1 | |a Gogova, D. |4 oth | |
| 700 | 1 | |a Ghergherehchi, M. |4 oth | |
| 773 | 0 | 8 | |i Enthalten in |n Elsevier |a Gontar, Amelia ELSEVIER |t Characterising shape patterns using features derived from best-fitting ellipsoids |d 2018 |d a journal devoted to applied physics and chemistry of surfaces and interfaces |g Amsterdam |w (DE-627)ELV000097942 |
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10.1016/j.apsusc.2021.152270 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001671.pica (DE-627)ELV056769695 (ELSEVIER)S0169-4332(21)03297-9 DE-627 ger DE-627 rakwb eng 000 150 VZ 54.74 bkl Bafekry, A. verfasserin aut Tunable electronic properties of porous graphitic carbon nitride (C 6 N 7 ) monolayer by atomic doping and embedding: A first-principle study 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. Atomic embedding Elsevier Tunable electronic properties Elsevier First-principle study Elsevier Atomic doping Elsevier Porous graphitic carbon nitride Elsevier C6N7 monolayer Elsevier Faraji, M. oth Hieu, N.N. oth Bagheri Khatibani, A. oth Fadlallah, Mohamed M. oth Gogova, D. oth Ghergherehchi, M. oth Enthalten in Elsevier Gontar, Amelia ELSEVIER Characterising shape patterns using features derived from best-fitting ellipsoids 2018 a journal devoted to applied physics and chemistry of surfaces and interfaces Amsterdam (DE-627)ELV000097942 volume:583 year:2022 day:1 month:05 pages:0 https://doi.org/10.1016/j.apsusc.2021.152270 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 54.74 Maschinelles Sehen VZ AR 583 2022 1 0501 0 |
| spelling |
10.1016/j.apsusc.2021.152270 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001671.pica (DE-627)ELV056769695 (ELSEVIER)S0169-4332(21)03297-9 DE-627 ger DE-627 rakwb eng 000 150 VZ 54.74 bkl Bafekry, A. verfasserin aut Tunable electronic properties of porous graphitic carbon nitride (C 6 N 7 ) monolayer by atomic doping and embedding: A first-principle study 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. Atomic embedding Elsevier Tunable electronic properties Elsevier First-principle study Elsevier Atomic doping Elsevier Porous graphitic carbon nitride Elsevier C6N7 monolayer Elsevier Faraji, M. oth Hieu, N.N. oth Bagheri Khatibani, A. oth Fadlallah, Mohamed M. oth Gogova, D. oth Ghergherehchi, M. oth Enthalten in Elsevier Gontar, Amelia ELSEVIER Characterising shape patterns using features derived from best-fitting ellipsoids 2018 a journal devoted to applied physics and chemistry of surfaces and interfaces Amsterdam (DE-627)ELV000097942 volume:583 year:2022 day:1 month:05 pages:0 https://doi.org/10.1016/j.apsusc.2021.152270 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 54.74 Maschinelles Sehen VZ AR 583 2022 1 0501 0 |
| allfields_unstemmed |
10.1016/j.apsusc.2021.152270 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001671.pica (DE-627)ELV056769695 (ELSEVIER)S0169-4332(21)03297-9 DE-627 ger DE-627 rakwb eng 000 150 VZ 54.74 bkl Bafekry, A. verfasserin aut Tunable electronic properties of porous graphitic carbon nitride (C 6 N 7 ) monolayer by atomic doping and embedding: A first-principle study 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. Atomic embedding Elsevier Tunable electronic properties Elsevier First-principle study Elsevier Atomic doping Elsevier Porous graphitic carbon nitride Elsevier C6N7 monolayer Elsevier Faraji, M. oth Hieu, N.N. oth Bagheri Khatibani, A. oth Fadlallah, Mohamed M. oth Gogova, D. oth Ghergherehchi, M. oth Enthalten in Elsevier Gontar, Amelia ELSEVIER Characterising shape patterns using features derived from best-fitting ellipsoids 2018 a journal devoted to applied physics and chemistry of surfaces and interfaces Amsterdam (DE-627)ELV000097942 volume:583 year:2022 day:1 month:05 pages:0 https://doi.org/10.1016/j.apsusc.2021.152270 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 54.74 Maschinelles Sehen VZ AR 583 2022 1 0501 0 |
| allfieldsGer |
10.1016/j.apsusc.2021.152270 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001671.pica (DE-627)ELV056769695 (ELSEVIER)S0169-4332(21)03297-9 DE-627 ger DE-627 rakwb eng 000 150 VZ 54.74 bkl Bafekry, A. verfasserin aut Tunable electronic properties of porous graphitic carbon nitride (C 6 N 7 ) monolayer by atomic doping and embedding: A first-principle study 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. Atomic embedding Elsevier Tunable electronic properties Elsevier First-principle study Elsevier Atomic doping Elsevier Porous graphitic carbon nitride Elsevier C6N7 monolayer Elsevier Faraji, M. oth Hieu, N.N. oth Bagheri Khatibani, A. oth Fadlallah, Mohamed M. oth Gogova, D. oth Ghergherehchi, M. oth Enthalten in Elsevier Gontar, Amelia ELSEVIER Characterising shape patterns using features derived from best-fitting ellipsoids 2018 a journal devoted to applied physics and chemistry of surfaces and interfaces Amsterdam (DE-627)ELV000097942 volume:583 year:2022 day:1 month:05 pages:0 https://doi.org/10.1016/j.apsusc.2021.152270 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 54.74 Maschinelles Sehen VZ AR 583 2022 1 0501 0 |
| allfieldsSound |
10.1016/j.apsusc.2021.152270 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001671.pica (DE-627)ELV056769695 (ELSEVIER)S0169-4332(21)03297-9 DE-627 ger DE-627 rakwb eng 000 150 VZ 54.74 bkl Bafekry, A. verfasserin aut Tunable electronic properties of porous graphitic carbon nitride (C 6 N 7 ) monolayer by atomic doping and embedding: A first-principle study 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. 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Tunable electronic properties of porous graphitic carbon nitride (C 6 N 7 ) monolayer by atomic doping and embedding: A first-principle study |
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Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. |
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Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. |
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Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material. |
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The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Motivated by the successful synthesis of the porous graphitic carbon nitride (C 6 N 7 ) monolayer very recently, we investigate the structural and electronic properties of C 6 N 7 with doped and embedded with various atoms by means of spin-polarized density functional theory calculations. C 6 N 7 monolayers doped with B, N, C, and O atoms have been revealed as stable and predicted to be feasible for experimental fabrication as free-standing monolayers based on the energy and thermal stability. Our computations demonstrate that while the C 6 N 7 is a semiconductor, the doped C 6 N 7 monolayers can be metal, dilute-magnetic semiconductor or half-metal. Further, a non magnetic moment is discovered in three of the doped C 6 N 7 models and their electronic properties are disclosed to depend strongly on the spin configurations. The electronic properties of C 6 N 7 depend on the doping atoms and doping sites. Furthermore, the effect of embedding of common nonmetal atoms such as B, C, N, S, O, Al, Si and P as well as transition metal including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn atoms on the electronic and magnetic behavior of the C 6 N 7 are studied. The charge transfer analysis shows that all embedded atoms act as electron donors, expect N, O and S atoms which act as electron acceptors when interacting with C 6 N 7 . The modification of the electronic band structure of C 6 N 7 as the underlying mechanism for the changes in its electronic properties has been investigated. The intention is to demonstrate how entering the above mentioned impurities changes the nature of C 6 N 7 into a metal, ferromagnetic-metal or dilute-magnetic semiconductor. These findings give not only an insight into the physical properties of doped and embedded C 6 N 7 monolayer by different atoms, but also can serve as a guide to discover future possible applications of this novel material.</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Atomic embedding</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Tunable electronic properties</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">First-principle study</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Atomic doping</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Porous graphitic carbon nitride</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">C6N7 monolayer</subfield><subfield code="2">Elsevier</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Faraji, M.</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Hieu, N.N.</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Bagheri Khatibani, A.</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Fadlallah, Mohamed M.</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Gogova, D.</subfield><subfield code="4">oth</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Ghergherehchi, M.</subfield><subfield code="4">oth</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="n">Elsevier</subfield><subfield code="a">Gontar, Amelia ELSEVIER</subfield><subfield code="t">Characterising shape patterns using features derived from best-fitting ellipsoids</subfield><subfield code="d">2018</subfield><subfield code="d">a journal devoted to applied physics and chemistry of surfaces and interfaces</subfield><subfield code="g">Amsterdam</subfield><subfield code="w">(DE-627)ELV000097942</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:583</subfield><subfield code="g">year:2022</subfield><subfield code="g">day:1</subfield><subfield code="g">month:05</subfield><subfield code="g">pages:0</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.1016/j.apsusc.2021.152270</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="936" ind1="b" ind2="k"><subfield code="a">54.74</subfield><subfield code="j">Maschinelles Sehen</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">583</subfield><subfield code="j">2022</subfield><subfield code="b">1</subfield><subfield code="c">0501</subfield><subfield code="h">0</subfield></datafield></record></collection>
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