Stability and electronic properties of two-dimensional Ga

The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calcu...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Jia, Xubo [verfasserIn] Ning, Yatian [verfasserIn] Yu, Jinying [verfasserIn] Wu, Yelong [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Two-dimensional Ga Ternary alloy Carrier separation First-principles Special quasirandom structures

Übergeordnetes Werk:	Enthalten in: Applied surface science - Amsterdam : Elsevier, 1985, 616
Übergeordnetes Werk:	volume:616

DOI / URN:	10.1016/j.apsusc.2023.156439

Katalog-ID:	ELV063891352

Internformat


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520			\|a The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices.
650		4	\|a Two-dimensional Ga
650		4	\|a Ternary alloy
650		4	\|a Carrier separation
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700	1		\|a Yu, Jinying \|e verfasserin \|4 aut
700	1		\|a Wu, Yelong \|e verfasserin \|4 aut
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publishDate	2023
allfields	10.1016/j.apsusc.2023.156439 doi (DE-627)ELV063891352 (ELSEVIER)S0169-4332(23)00115-0 DE-627 ger DE-627 rda eng 670 530 660 VZ 33.68 bkl 35.18 bkl 52.78 bkl Jia, Xubo verfasserin aut Stability and electronic properties of two-dimensional Ga 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices. Two-dimensional Ga Ternary alloy Carrier separation First-principles Special quasirandom structures Ning, Yatian verfasserin aut Yu, Jinying verfasserin aut Wu, Yelong verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 616 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:616 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik VZ 35.18 Kolloidchemie Grenzflächenchemie VZ 52.78 Oberflächentechnik Wärmebehandlung VZ AR 616
spelling	10.1016/j.apsusc.2023.156439 doi (DE-627)ELV063891352 (ELSEVIER)S0169-4332(23)00115-0 DE-627 ger DE-627 rda eng 670 530 660 VZ 33.68 bkl 35.18 bkl 52.78 bkl Jia, Xubo verfasserin aut Stability and electronic properties of two-dimensional Ga 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices. Two-dimensional Ga Ternary alloy Carrier separation First-principles Special quasirandom structures Ning, Yatian verfasserin aut Yu, Jinying verfasserin aut Wu, Yelong verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 616 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:616 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik VZ 35.18 Kolloidchemie Grenzflächenchemie VZ 52.78 Oberflächentechnik Wärmebehandlung VZ AR 616
allfields_unstemmed	10.1016/j.apsusc.2023.156439 doi (DE-627)ELV063891352 (ELSEVIER)S0169-4332(23)00115-0 DE-627 ger DE-627 rda eng 670 530 660 VZ 33.68 bkl 35.18 bkl 52.78 bkl Jia, Xubo verfasserin aut Stability and electronic properties of two-dimensional Ga 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices. Two-dimensional Ga Ternary alloy Carrier separation First-principles Special quasirandom structures Ning, Yatian verfasserin aut Yu, Jinying verfasserin aut Wu, Yelong verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 616 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:616 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik VZ 35.18 Kolloidchemie Grenzflächenchemie VZ 52.78 Oberflächentechnik Wärmebehandlung VZ AR 616
allfieldsGer	10.1016/j.apsusc.2023.156439 doi (DE-627)ELV063891352 (ELSEVIER)S0169-4332(23)00115-0 DE-627 ger DE-627 rda eng 670 530 660 VZ 33.68 bkl 35.18 bkl 52.78 bkl Jia, Xubo verfasserin aut Stability and electronic properties of two-dimensional Ga 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices. Two-dimensional Ga Ternary alloy Carrier separation First-principles Special quasirandom structures Ning, Yatian verfasserin aut Yu, Jinying verfasserin aut Wu, Yelong verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 616 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:616 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik VZ 35.18 Kolloidchemie Grenzflächenchemie VZ 52.78 Oberflächentechnik Wärmebehandlung VZ AR 616
allfieldsSound	10.1016/j.apsusc.2023.156439 doi (DE-627)ELV063891352 (ELSEVIER)S0169-4332(23)00115-0 DE-627 ger DE-627 rda eng 670 530 660 VZ 33.68 bkl 35.18 bkl 52.78 bkl Jia, Xubo verfasserin aut Stability and electronic properties of two-dimensional Ga 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices. Two-dimensional Ga Ternary alloy Carrier separation First-principles Special quasirandom structures Ning, Yatian verfasserin aut Yu, Jinying verfasserin aut Wu, Yelong verfasserin aut Enthalten in Applied surface science Amsterdam : Elsevier, 1985 616 Online-Ressource (DE-627)312151128 (DE-600)2002520-8 (DE-576)094476985 nnns volume:616 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.68 Oberflächen Dünne Schichten Grenzflächen Physik VZ 35.18 Kolloidchemie Grenzflächenchemie VZ 52.78 Oberflächentechnik Wärmebehandlung VZ AR 616
language	English
source	Enthalten in Applied surface science 616 volume:616
sourceStr	Enthalten in Applied surface science 616 volume:616
format_phy_str_mv	Article
bklname	Oberflächen Dünne Schichten Grenzflächen Kolloidchemie Grenzflächenchemie Oberflächentechnik Wärmebehandlung
institution	findex.gbv.de
topic_facet	Two-dimensional Ga Ternary alloy Carrier separation First-principles Special quasirandom structures
dewey-raw	670
isfreeaccess_bool	false
container_title	Applied surface science
authorswithroles_txt_mv	Jia, Xubo @@aut@@ Ning, Yatian @@aut@@ Yu, Jinying @@aut@@ Wu, Yelong @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	312151128
dewey-sort	3670
id	ELV063891352
language_de	englisch
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author	Jia, Xubo
spellingShingle	Jia, Xubo ddc 670 bkl 33.68 bkl 35.18 bkl 52.78 misc Two-dimensional Ga misc Ternary alloy misc Carrier separation misc First-principles misc Special quasirandom structures Stability and electronic properties of two-dimensional Ga
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topic_title	670 530 660 VZ 33.68 bkl 35.18 bkl 52.78 bkl Stability and electronic properties of two-dimensional Ga Two-dimensional Ga Ternary alloy Carrier separation First-principles Special quasirandom structures
topic	ddc 670 bkl 33.68 bkl 35.18 bkl 52.78 misc Two-dimensional Ga misc Ternary alloy misc Carrier separation misc First-principles misc Special quasirandom structures
topic_unstemmed	ddc 670 bkl 33.68 bkl 35.18 bkl 52.78 misc Two-dimensional Ga misc Ternary alloy misc Carrier separation misc First-principles misc Special quasirandom structures
topic_browse	ddc 670 bkl 33.68 bkl 35.18 bkl 52.78 misc Two-dimensional Ga misc Ternary alloy misc Carrier separation misc First-principles misc Special quasirandom structures
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title	Stability and electronic properties of two-dimensional Ga
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title_full	Stability and electronic properties of two-dimensional Ga
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title_sort	stability and electronic properties of two-dimensional ga
title_auth	Stability and electronic properties of two-dimensional Ga
abstract	The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices.
abstractGer	The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices.
abstract_unstemmed	The alloying of Ga2O3 monolayer with oxides of the same main group element (Al and In) is simulated by the special quasirandom structures method. The stability and electronic properties of the Ga2O3 monolayer and (MxGa1-x)2O3 monolayer alloys are systematically investigated by first-principles calculations. The (AlxGa1-x)2O3 monolayer alloy becomes more stable with the increase of Al2O3 content, but the stability of (InxGa1-x)2O3 monolayer alloy worsens with the increase of In2O3 content. The (AlxGa1-x)2O3 monolayer alloy has relatively better thermodynamic stability, which would be easily synthesized at room temperature. The orbital-projected band structure and charge density reflect that the effect of alloying Ga2O3 with Al2O3 and In2O3 on the electronic properties of materials is mainly on the conduction band. Interestingly, we find that the charge density of the VBM and CBM states for Ga2O3 monolayer and its monolayer alloys exhibit the characteristic of complete separation in real space, i.e., an abnormal carrier separation. Through the calculation of the band-gap bowings parameter, it is predicted that the band gap of the monolayer alloy can continuously be tuned in the range of 3.38 ∼ 7.02 eV. These results would shed some light on the application of the Ga2O3 monolayer and its monolayer alloys in optoelectronic devices.
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title_short	Stability and electronic properties of two-dimensional Ga
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author2	Ning, Yatian Yu, Jinying Wu, Yelong
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up_date	2024-07-06T20:02:33.969Z
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Stability and electronic properties of two-dimensional Ga

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