Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr<sub>3−x</sub>I<sub>x</sub> (x = 0 to 3): Applicable in Renewable Energy Devices
Monika Rani, Peeyush Kumar Kamlesh, Sunil Kumawat, Anuradha Anuradha, Upasana Rani, Gunjan Arora, Ajay Singh Verma
Abstract
In the present research work, we have examined the variations in the structural, electronic, optical, thermoelectric, and thermodynamic properties of mixed halide perovskites, RbPbBr 3-x I x (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 RbPbBr 3-x I x 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 RbPbBr 3 and RbPbI 3 compounds. The thermal stability of these materials are confirmed by the thermodynamic results obtained by Gibbs approximations. Moreover, optical parameters for RbPbI 3 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 RbPbIBr 2 is the most efficient for thermoelectric devices among the other investigated materials.