Strained Cs₂AgInCl₆ double perovskite material: band structure, optical spectra and mechanical stability

Abstract

The optoelectronic properties and mechanical stability of lead-free halide double perovskite, Cs2AgInCl6, with emphasis on their dependence on strain are reported. The computations are performed by employing first-principles calculations within a hybrid functional. The authors’ calculation shows a direct (Г→Г) band gap for unstrained Cs2AgInCl6 with a recorded value of 3.62 eV which accords to within 2% with the experiment. The obtained optical spectra show superior properties with strong absorption spectra of Cs2AgInCl6 for photovoltaics. The unstrained material under focus is found to be mechanically stable. The electronic and optical nature of Cs2AgInCl6 are affected under strain improving thus the potential applications of the material of interest for optoelectronic and photovoltaic applications.

Electronic Structure and Optical Spectra of Halide Perovskites A2BCl6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications

“…[1][2][3][4][5] Perovskite materials are a full of promise classification of materials in photovoltaic and optoelectronic applications. [6][7][8][9][10][11][12][13] This category has scoped the ability of changing the productivity of larger than 25%. Halide perovskites (HPs) account for munitions which are promising for light-emitting (LE) and light-gathering appliances.…”

Electronic and optical properties of lead‐free double perovskites A2BCl6 (A = Rb, Cs; B = Si, Ge, Sn) for solar cell applications: A systematic computational study

“…[28] Recently, the exchange-correlation hybrid functional has been successfully applied in the computation of double perovskite materials. [7,[25][26][27][29][30][31][32] It is reported that for perovskite materials, A 2 BX 6 exchange-correlation hybrid functional provides the best possible agreement with the experimental findings. [18,[33][34][35] Basis set LANL2DZ has been applied previously to study the physical and chemical properties of perovskite materials.…”

First-principles study of the effect of strain on the structural and optoelectronic properties of flexible photovoltaic material Cs2AgInBr6

“…In addition to tuning the band gap in the single perovskite, the study of band gap tuning of double perovskite using strain was carried out. The variations in the electronic and optical properties were reported by applying strains ranging from −5% to +5% on the double perovskite Cs 2 AgInCl 6 (CAIC) [32][33][34]. However, the band gap of CAIC is 3.33 eV which is high and makes it unsuitable for photovoltaic applications [35].…”