Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr3-xIx (x=0 to 3): Applicable in Renewable Energy Devices

In the present research work, we have examined the variations in the structural, electronic, optical, thermoelectric, and thermodynamic properties of mixed halide perovskites, RbPbBr3-xIx (x = 0 to 3) by utilizing the FP-LAPW approach in the WIEN2k code within the GGA-PBE for exchange-correlation functionals. The orthorhombic halides RbPbBr3-xIx are found to exhibit direct band gap semiconducting character with band gap between 2 and 3 eV, as consensus with available experimental and theoretical results for the RbPbBr3 and RbPbI3 compounds. The thermal stability of these materials are confirmed by the thermodynamic results obtained by Gibbs approximations. Moreover, optical parameters for RbPbI3 are higher than those for other halide perovskites; encouraging its use for photovoltaic applications. The thermoelectric parameters of these materials are investigated at 300, 600, and 900 K, which reveals that RbPbIBr2 is the most efficient for thermoelectric devices among the other investigated materials.

Automated summary

In this research, the variations in the properties of mixed halide perovskites RbPbBr3-xIx (x = 0 to 3) were investigated using the FP-LAPW approach in the WIEN2k code with GGA-PBE functionals. The orthorhombic halides RbPbBr3-xIx were found to be direct band gap semiconductors with a band gap of 2 to 3 eV, consistent with previous experimental and theoretical results. The thermodynamic results confirmed the thermal stability of these materials. Additionally, RbPbI3 showed higher optical parameters compared to other halide perovskites, suggesting its potential use in photovoltaic applications. The thermoelectric parameters revealed that RbPbIBr2 is the most efficient among the investigated materials.