First-principles study on electronic structure and photoelectric properties of zinc blende In x Ga1- x N with different in doping concentrations

2nd International Workshop on Materials Science and Mechanical Engineering

机械制造;材料科学

Tang, Z.M.^1 ; Liu, J.H.^1 ; Liu, Y.L.^1 ; He, H.^1 ; Fu, Y.C.^1 ; Shen, X.M.^1

Guangxi Key Laboratory of Processing for Non-ferrous Metallic and Featured Materials, School of Resources, Environment and Materials, Guangxi University, Nanning

530004, China^1

关键词: Band-gap semiconductors;    Doping concentration;    First principles;    First-principles study;    Photoelectric property;    Photovoltaic devices;    Pseudopotentials;    Zinc-blende GaN;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/504/1/012080/pdf
DOI  :  10.1088/1757-899X/504/1/012080

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The first-principles ultra-soft pseudopotential plane wave based on density functional theory is used to calculate the electronic structure and photoelectric properties of zinc blende GaN and zinc blende In x Ga1-x N with different In doping concentrations (x=0, 0.125, 0.25, 0.375, 0.5). It is shown that zinc blende GaN and its In-doped system are all direct bandgap semiconductor materials. With the increase of In doping concentration, the lattice constant of InxGa1-xN increases and the band gap decreases, the absorption spectrum shift to the red region. Therefore, it can be inferred that by adjusting the doping concentration of In, the light absorption range of In x Ga1-x N can cover the entire solar spectrum, which means that InxGa1-xN can be worthy to fabricate photovoltaic devices such as full-spectrum solar cells.