Al-Doped CuInSe₂: An Ab Initio Study of Structural and Electronic Properties of a Photovoltaic Material

Abstract:

Aluminum substitution in CuInSe₂ could have important implications for photovoltaic applications. To better understand the Al doping effects, we have performed density functional calculations on the CuInSe₂ chalcopyrite as well as on Al-doped derivative compounds with different concentrations using the generalized gradient approximation. The structural and electronic properties of the pure and Al-doped CuInSe₂ have been calculated. We find that the substitution of In by Al creates structural deformation, and the band gap of CuIn_1-xAl_xSe₂ broadens as Al content increases. These are further discussed with the analysis of lattice parameters, bond lengths and angles, and electronic structures changes.

• Periodical: Advanced Materials Research (Volumes 512-515)
• Pages: 1543-1547
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.512-515.1543
• Online since: May 2012
• Authors: Hong Tao Xue, Wen Jiang Lu, Zheng Xin Zhu, Fu Ling Tang
• Keywords: CuIn_1-xAl_xSe₂ (CIAS), Density Function Theory (DFT), Electronic Properties, Photovoltaic Material

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