Density Functional Theory Study on the Ultrathin InAs/GaAs Core/Shell Nanowires for Solar Cell Applications

2018 International Conference on Advanced Materials, Intelligent Manufacturing and Automation

材料科学;机械制造;运输工程

Jiang, Q.G.^1 ; Ao, Z.M.^2

College of Mechanics and Materials, Hohai University, Nanjing

210098, China^1

Institute of Environmental Health and Pollution Control, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou

510006, China^2

关键词: Applied strain;    Core/shell nanowires;    Density functional theory studies;    Electrons and holes;    First-principles calculation;    Single junction solar cells;    Solar-cell applications;    Wurtzite structure;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/382/3/032056/pdf
DOI  :  10.1088/1757-899X/382/3/032056

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

We have investigated the band structure and charge distributions of very tiny InAs/GaAs core/shell nanowires in wurtzite structure by using first principles calculations, which indicates that the electrons and holes are spatially localized at the GaAs-shell and InAs-core regions, respectively. In addition, the band gaps of the studied core/shell nanowire are close to the optimum band gap for a single-junction solar cell of about 1.5 eV. Furthermore, the band structure of the C2S2 nanowire (with two InAs layers and two GaAs layers) varies significantly with applied axial strain and the charge carriers keep separated when the applied strain is in the range of -2.6% to 3.9%, which is important for the application of solar cells. Our results indicate that InAs/GaAs core/shell nanowires should be a suitable candidate for solar cells.