COMPARATIVE STUDY OF THE STRUCTURAL, ELECTRONIC, OPTICAL, AND THERMOELECTRIC PROPERTIES OF A SERIES OF NEW LEAD-FREE PEROVSKITE MATERIALS (APPLICATION TO EMBEDDED SYSTEMS)

Abstract

This thesis focuses on the theoretical study of simple perovskites CeBO₃ (B = Be, Mg) and double perovskites K₂BBiBr₆ (B = Cu, Ag) using Density Functional Theory (DFT) within the FP-LAPW method implemented in Wien2k. Structural stability was assessed through Goldschmidt’s tolerance factor and formation energies, while electronic, elastic, optical, and thermoelectric properties were systematically analyzed. The findings reveal that these lead-free perovskites combine good structural stability, strong optical absorption, and interesting thermoelectric performance, making them promising candidates for energy, optoelectronic, and embedded system applications.