The systematic study of mechanical, thermoelectric and optical properties of lead based halides by first principle approach

Abstract

The DFT based calculations have been used to investigate the mechanical, thermoelectric and optical characteristics of Cesium based halides CsPbX3 (X = F, Cl, Br) to elucidate the applications in renewable energy devices. The stability has been confirmed using the computed enthalpy formation, tolerance factor and mechanical stability criteria. The Poisson's and Pugh's ratios are employed to ensure the ductile nature. The kienman parameter and Debye temperature are applied to observe the bonding nature and thermodynamic behavior. The capability for withstanding the heat absorption and carrier mobility has been revealed using the computed specific heat capacity, Hall coefficient and electron density. The increasing specific heat capacity shows that thermodynamic stability improves with temperature. The lower thermal to electrical conductivity ratio (order of 10−6) increases the thermal efficiency from F to Br. Finally, the band gap tuning form ultraviolet to visible region appears by the change of ions from F to Br. The maximum absorption and minimum reflection in the visible to UV region reveals high potential for solar cell and optoelectronic applications.