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

Literature Information

Publication Date 2021-11-26
DOI 10.1039/D1CP04923B
Impact Factor 3.676
Authors

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


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Abstract

Band offsets at the heterointerfaces play a key role in defining the functionality of optoelectronic devices. In this work, the band gaps of wurtzite Zn1−xGaxO1−xNx alloys and the band offsets of the lattice matched ZnO/Zn1−xGaxO1−xNx heterojunction across the entire concentration range of GaN were investigated by the modified Becke–Johnson (mBJ) semi-local exchange combined with the coherent potential approximation (CPA). The calculated band gaps of Zn1−xGaxO1−xNx alloys can be tuned by the concentration of the doping GaN and show a strong band gap bowing. The heterojunctions ZnO/Zn1−xGaxO1−xNx form either type I or type II band alignment by adjusting the concentration of GaN; especially, when the concentration is in the range of 0.8 < x < 0.97, the band gaps of Zn1−xGaxO1−xNx cover visible light, and the heterojunctions show type II band alignment, which would help to enhance the solar light adsorption ability and improve the carrier collection efficiency in the design and optimization of ZnO and GaN-based heterojunctions for the applications of optoelectronics and photocatalysis.

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DOI: 10.1039/B702928B

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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