Abstract
This investigation explores the properties of pure lead-free Cesium Hexabromopalladate (IV), Cs2PdBr6, and Cs2PdBr6-xYx (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 Cs2PdBr6. The study concludes that pure Cs2PdBr6 and B, Ag, I-doped Cs2PdBr6 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
