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Electronic structure and optical properties of Cs(2)AX(2)' X-4 (A=3DGe,Sn,Pb; X,' X=3DCl,Br,I)

Author:
Wang, Guangtao  Wang, Dongyang  Shi, Xianbiao  


Journal:
AIP ADVANCES


Issue Date:
2015


Abstract(summary):

We studied the crystal structures, electronic structures and optical properties of Cs(2)AX(2)'X-4 (A=3DGe, Sn, Pb; X', X=3DCl, Br, I) compounds using the first-principles calculation. Our optimized structures agree well with experimental and theoretical results. Band structure calculations, using the modified Becke-Johnson (mBJ) potential method, indicate that these compounds (with the exception of Cs2PbX2'I-4) are semiconductors with the direct band gap ranging from 0.36 to 4.09 eV. We found the compounds Cs2GeBr2I4, Cs2GeCl2I4, Cs2GeI2Br4, Cs2SnI6, and Cs2SnBr2I4 may be good candidates for lead-free solar energy absorber materials. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.


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