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

Band offsets at the heterointerfaces play a key role in defining the functionality of optoelectronics 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 range of 0.8

Keywords:

• Heterojunction
• Lattice (order)
• Optoelectronics
• Doping
• Materials science
• Wurtzite crystal structure
• Band gap
• Visible spectrum
• Photocatalysis
• Coherent potential approximation

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