Ab-initio method to investigate organic halide based double perovskites (CH3NH3)2AgMBr6 (M = Sb, Bi) for opto-electronic applications

Abstract

The primary basis of renewable energy is transformation of light energy in the form of electrical energy that highly analyzed in past decade. By using Quantum espresso codethat based density functional theory, we have elucidated mechanical, electronic and optical properties of organic (CH3NH3)2AgMBr6 (M = Sb, Bi) halides. In order to treat exchange-correlation functional, we employed PBE generalized gradient approximations (GGA) to execute the mechanical and opto-electronic parameters. Our calculated results of Pugh's ratio and Poisson's ratio of both halides recommended the quality of ductility. In addition, calculations regarding electronic and optical properties are obtained by using GGA + U in-order-to deliberating the accurate band gap. The required indirect band gaps for opto-electronic applications are calculated as 0.1 eV/0.88 eV for (CH3NH3)2AgSb/BiCl6. Interestingly, significant absorption coefficients for both halides endorse that these are appropriate opto-electronic devices in near-visible and infra-red regions.

Keywords

• Organic double perovskites
• Ab-initio simulations
• Elastic parameters
• Electronic properties
• Opto-electronic applications