Structural, optoelectronic, thermal and transport properties of hybrid perovskite (EAGeCl3) material

Abstract

Hybrid halide perovskites are emerging as an encouraging option for the fabrication of solar systems. Ethyl-ammonium-based hybrid halide perovskites offer amazing qualities such as reduced bandgap, increased structure stability, and less toxicity. Properties like structural; electrical; optical; and thermoelectric of the material ethyl ammonium germanium chloride are calculated using density functional theory (DFT) simulation code WIEN2K and calculated the optimized structure; density of states; and band structure of EAGeCl3 using exchange-correlation potential KTB-mBJ, establishing it as a direct bandgap semiconductor. Several optical properties such as dielectric function; absorption coefficient; and refractive index over a photon energy spectrum over the range of 0 to 7 eV have also been calculated. In addition, transport coefficients also calculated dependent on concentration of charge carriers, the chemical potential, and temperature at which the material is operating. The findings emphasize the extraordinary properties of EAGeCl3, which has a high ability to absorb electromagnetic radiation, such as light, with a high efficiency, superior compound’s ability to generate an electric potential in response to temperature, among additional benefits. These discoveries confirm its suitability as an affordable material for use in photovoltaic devices, contributing to the resolution of environmental concerns.