Highly absorptive and mechanically stable double perovskites Cs₂SnI₆ and Cs₂SnKrI₆

Abstract

Numerous double perovskites have demonstrated their astonishing potential in several optoelectronic and optical communication areas. Cs2SnI6 has also attracted attention because of its unique vacancy-ordered structure. However, Cs2SnI6 fitted them as good absorbing material still we have attempted to dope Kr atom at the vacancy site to intensify absorption. Herein, we have enumerated the structural, electronic, optical, mechanical and thermoelectric properties of Cs2SnI6 and Cs2SnKrI6. All these physical properties have been computed using density functional theory based Wien2K simulation code. Cs2SnKrI6 exhibits the indirect band gap of ~ 1.36 eV and direct band gap of ~ 1.37 eV. Cs2SnI6 and Cs2SnKrI6 both are optically active in visible and near-infrared regions with high absorption. The optical conductivity and power factor are also increased to a substantial level after doping. We have studied the elastic properties to examine the mechanical stability of these materials. We have found B/G ratio of 2.64 and 2.07 for Cs2SnI6 and Cs2SnKrI6 respectively, which demonstrates the ductile nature. After getting these constructive results, we have concluded that power conversion efficiency will also stimulate up to a great extent by doping.

Design and optimization of Cs2SnI6 based inorganic perovskite solar cell model: numerical simulation

“…Mass studies have presented that Cs 2 SnI 6 has a positive potential as a hole conductor in Dyesensitized solar cell and a light absorber in thin-film solar cells. And it has good photoelectric conversion efficiency [19][20][21], respectively, which is suitable as a substitute for lead-based perovskite. Therefore, Cs 2 SnI 6 is used as the absorber for the PSC model in this study.…”