Abstract
Owing to the fascinating optoelectronic and photovoltaic properties,
perovskite halide materials have attracted much attention for solar
cells applications. Using the first-principles approaches, we present
here results of calculations of the strain effects on electronic and
optical properties as well as carriers mobility of
Cs2SnI6 double perovskite. The
calculated band gap energy of unstrained
Cs2SnI6 is about 1.257 eV when using
Tran-Blaha modified Becke Johnson (mBJ) exchange potential that is in
fair agreement with experimental measurements. Under the applied
strains, this band gap value increases up to 1.316 eV for -4%
compressive strain and decreases till 1.211 eV for 4% tensile strain.
This effect is mainly due to the fact that the conduction band minimum
shifts under compressive and tensile strains. From carrier mobility
calculations, we notice that under tensile strain both hole and electron
carrier mobilitiy diminishes, whereas the carrier mobility increases by
25.7 % for electron and by 15 % for holes under -4% compressive
strain. Moreover, the optical analysis reveals that applied strain can
affect the optical properties of Cs2SnI6
perovskite.