An accurate prediction of electronic structure, mechanical stability and optical response of BaCuF3 fluoroperovskite for solar cell application

This study utilizes the first-principles modelling approach based on the density functional theory (DFT) framework to investigate the structural, mechanical, and optoelectronic properties of the BaCuF3 fluoroperovskite. Initially, the three distinct cubic structures of BaCuF3 were simulated based on the positioning of F atoms. This investigation aimed to determine the most stable configuration for BaCuF3. The structural stability of all compounds has been evaluated through the formation enthalpy calculations. In addition, the mechanical stability is assessed by the investigation of elastic stiffness constants. The mechanical stability of the alpha-BaCuF3 and beta-BaCuF3 compounds has been observed. However, the gamma-BaCuF3 compound is deemed unstable due to its failure to meet the Born-stability criterion (C-44 < 0). The ductility of alpha-BaCuF3 and the brittleness of beta-BaCuF3 have been determined by exploring Pugh's and passion ratios and the Cauchy pressure. The electronic characteristics have been evaluated by examining electronic band structure, density of states and partial density of states. The compounds alpha-BaCuF3 and beta-BaCuF3 have been seen to have indirect and direct band gaps of 0.14 eV (M-Gamma) and 1.22 eV (Gamma-Gamma), respectively. Several optical parameters have been calculated and compared. The materials that have been chosen exhibit significant optical conductivity and absorption coefficients when exposed to high-energy photons while also demonstrating transparency at lower incident photon energy ranges. Our investigations into the optical properties have determined that alpha-BaCuF3 and beta-BaCuF3 exhibit favourable characteristics for solar cell implementation, high-frequency UV, and optoelectronic devices.

Automated summary

This study investigates the structural, mechanical, and optoelectronic properties of the BaCuF3 fluoroperovskite using the first-principles modelling approach. The stability and characteristics of different cubic structures of BaCuF3 are evaluated, and the alpha-BaCuF3 and beta-BaCuF3 compounds are found to be mechanically stable with favorable optical properties for solar cells and high-frequency UV applications.