Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I) | Zendy

Guangtao Wang | Zendy; Dongyang Wang | Zendy; Xianbiao Shi | Zendy

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Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Author(s) -

Guangtao Wang,

Dongyang Wang,

Xianbiao Shi

Publication year - 2015

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4939016

Subject(s) - band gap , semiconductor , electronic band structure , electronic structure , crystal structure , direct and indirect band gaps , germanium compounds , germanium , crystallography , chemistry , materials science , wide bandgap semiconductor , optoelectronics , condensed matter physics , computational chemistry , silicon , physics

We studied the crystal structures, electronic structures and optical properties of Cs2AX2′X4(A=Ge,Sn,Pb; X′, X=Cl, 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′I4) 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

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