Ab initio design of CsSn(XxY 1−x)3 (X and Y = Cl, Br, and I) perovskites for photovoltaics | Zendy

Arpan Krishna Deb | Zendy; Vijay Kumar | Zendy

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Ab initio design of CsSn(XxY 1−x)3 (X and Y = Cl, Br, and I) perovskites for photovoltaics

Author(s) -

Arpan Krishna Deb,

Vijay Kumar

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 - 10.1063/1.4927503

Subject(s) - halogen , halide , ab initio , tetragonal crystal system , orthorhombic crystal system , band gap , monoclinic crystal system , ab initio quantum chemistry methods , crystallography , valence (chemistry) , chemistry , metal halides , semimetal , materials science , inorganic chemistry , crystal structure , optoelectronics , molecule , alkyl , organic chemistry

Ab initio calculations on CsSnX3 perovskites and mixed halides CsSn(XxY 1−x)3, X and Y = I, Cl, and Br, show that all of them have a direct band gap of ∼1 eV which can be tuned by varying the compositions of X and Y. The optimized supercells are tetragonal, orthorhombic or monoclinic. The top of the valence band arises from hybridization of Sn 4s and halogen p valence orbitals while the bottom of the conduction band has predominantly Sn p character. Similar to organo-metallic lead halides this is expected to facilitate p-p optical transitions that are highly favourable for photoabsorption. Our results suggest that these inorganic perovskites have the desired features to achieve high efficiency of photo-response with appropriate combination of halogens

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