Electronic structures of Zn1−xGaxO1−xNx and band offsets of the ZnO/Zn1−xGaxO1−xNx heterojunction across the entire concentration range from first principles

Tianjiao Li; Xiaojie Liu; Yin Wang; Ronggen Cao; Haitao Yin

doi:10.1039/d1cp04923b

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Electronic structures of Zn_1−xGa_xO_1−xN_x and band offsets of the ZnO/Zn_1−xGa_xO_1−xN_x heterojunction across the entire concentration range from first principles

Tianjiao Li Xiaojie Liu Yin Wang Ronggen Cao Haitao Yin

Year: 2021 Journal: Physical Chemistry Chemical Physics Vol: 24 (1)Pages: 375-381 Publisher: Royal Society of Chemistry

DOI: 10.1039/d1cp04923b

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Abstract

Electronic structures of Zn 1− x Ga x O 1− x N x and band offsets of ZnO/Zn 1− x Ga x O 1− x N x heterojunction across the entire concentration range were predicted by the modified Becke–Johnson semi-local exchange combined with the coherent potential approximation.

Keywords:

Heterojunction Wurtzite crystal structure Bowing Band gap Materials science Optoelectronics Electronic band structure Doping Band offset Wide-bandgap semiconductor Band diagram Condensed matter physics Zinc Valence band Physics

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ZnO doping and properties

Physical Sciences → Materials Science → Materials Chemistry

Ga2O3 and related materials

Physical Sciences → Materials Science → Electronic, Optical and Magnetic Materials

GaN-based semiconductor devices and materials

Physical Sciences → Physics and Astronomy → Condensed Matter Physics

Electronic structures of Zn_1−xGa_xO_1−xN_x and band offsets of the ZnO/Zn_1−xGa_xO_1−xN_x heterojunction across the entire concentration range from first principles

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Electronic structures of Zn1−xGaxO1−xNx and band offsets of the ZnO/Zn1−xGaxO1−xNx heterojunction across the entire concentration range from first principles

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