Investigations of modulation effect of co-metal ions on the optical properties of the hybrid double perovskites (MA)2AgBi1- xSbxBr6

Abstract

Composition engineering plays an important role in generating novel properties and decreasing the lead (Pb) toxicity for halide perovskite materials. To find out the modulation effect introduced by the composition engineering, namely,B'-site co-metal ions, in (MA)₂AgBi_1-xSb_xBr₆systems with various Bi/Sb ratios ofx= 0, 0.25, 0.75, 1.00, series of theoretical simulations and analyses are carried out. For the (MA)₂AgBi_1-xSb_xBr₆systems, the Goldschmidt tolerance factortand the octahedral factorμindicate that all samples are in a standard double perovskite structure with alternating AgBr₆and Bi/SbBr₆octahedra. The calculated electronic structures show that the band gap of (MA)₂AgBi_1-xSb_xBr₆decreases with the increase of Sb content, but the indirect band gaps are maintained for all samples. By analyses of the imaginary partɛ₂(ω) of dielectric function and the absorption spectra, we find that all (MA)₂AgBi_1-xSb_xBr₆systems show absorption in the visible-light region. All these results indicate that the composition engineering adopted in this paper is an effective strategy to modulate the optical properties of (MA)₂AgBi_1-xSb_xBr₆systems and may open a new way to put it into applications in the fields of solar cells and other optoelectronic devices.

Keywords: (MA)2AgBiBr6; composition engineering; dielectric function; double perovskite; electronic structures.