期刊
SOLAR ENERGY
卷 209, 期 -, 页码 206-213出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.solener.2020.08.094
关键词
Chalcogenide materials; DFT calculation; Electronic structure; Optical properties; Solar cells
资金
- ECR scheme of SERB, Govt. of India [ECR/2016/001404]
- CSIR, New Delhi [70(0076)/19/EMR-II, 22(0830)/19/EMR-II]
- ASEAN-India Collaborative R&D scheme under ASEAN-India S&T Development Fund (AISTDF) by DST-SERB, Govt. of India [IMRC/AISTDF/CRD/2018/000068, RR2020-002]
- National University of Singapore
- Singapore's National Research Foundation (NRF) through the Singapore Economic Development Board
In this work, generalized gradient approximation (GGA) and the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the framework of density functional theory (DFT) are used to investigate the structural, electronic and optical properties of Ag2MgSn(S/Se)(4) quaternary chalcogenides in kesterite and stannite phases. The kesterite and stannite phases of Ag2MgSn(S/Se)(4) are optimized and the values of lattice constants are calculated. The predicted energy bandgaps are found to be direct in nature along the Gamma direction, with highest bandgap energy of less than 1.64 eV for Ag2MgSnS4 in kesterite phase. The total and partial density of states are analysed in detail. The optical properties such as imaginary and real parts of dielectric function, refractive index, reflectivity and extinction coefficient are also discussed. Further, in order to understand the light trapping capacity, we examine the absorption coefficients of Ag2MgSnS4 and Ag2MgSnSe4 materials and explore their applicability as solar cell absorber layers. The predicted values of all parameters will help researchers to carry out further investigations on these materials for photovoltaic applications.
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