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Intermediate band insertion by group-IIIA elements alloying in a low cost solar cell absorber CuYSe2: A first-principles study
Authors:Jingwen Jiang  Wentong Zhou  Yang Xue  Hua Ning  Xianqing Liang  Wenzheng Zhou  Jin Guo  Dan Huang
Affiliation:1. Guangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, Guangxi Novel Battery Materials Research Center of Engineering Technology, Guangxi Key Laboratory of Processing for Non-Ferrous Metallic and Featured Materials, School of Physical Science and Technology, Guangxi University, Nanning 530004, PR China;2. Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Material, School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, PR China
Abstract:By using first-principles calculations based on HSE06 hybrid functional, the structural, electronic, and optical properties of CuYSe2 as a low cost absorber material have been studied. Our results show that CuYSe2 is a semiconductor with indirect band gap of 1.46 eV and optical band gap of 2.00 eV. Especially, an intermediate band has been found in Ga and In alloyed CuYSe2, respectively, which can be served as a stepping stone to optical absorption on low energy photons. Therefore, Ga and In alloyed CuYSe2 with an intermediate band as a new absorber material have been proposed.
Keywords:Intermediate band solar cell  Doping  First-principles calculation
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