Computational study of the structural, electronic, optical, and thermoelectric properties of (Ag, B, I) doped Cs₂PdBr₆ compound

Abstract

Abstract This investigation explores the properties of pure lead-free Cesium Hexabromopalladate (IV), Cs 2 PdBr 6 , and Cs 2 PdBr 6-x Y x (Y = Ag, B, I) (x = 0.2496) compounds using the Density Functional Theory (DFT) method. The study examines the compounds’ structural, electronic, optical, and thermoelectric attributes, establishing their negative formation energies and relative stability, indicating their potential for synthesis. The research reveals a decrease in indirect band gap with the incorporation of Iodine, Boron, and Silver dopants. Additionally, the optical properties, including the absorption coefficient and optical band gap, demonstrate pronounced absorbance and efficacy in the visible region. The transport properties are modelled, with the Seebeck coefficient indicating a transition from p-type to n-type conductive demeanor for B and Ag-doped Cs 2 PdBr 6 . The study concludes that pure Cs 2 PdBr 6 and B, Ag, I-doped Cs 2 PdBr 6 are superlative contenders for optoelectronic and solar cell applications. Overall, this research proffers valuable insights into the prospective applications of these compounds and their attributes.