2023/02/04 by Mohammed Mehedi Hasan, Hasan, Mohammed Mehedi, Alamgir Kabir +2
Chemistry · Engineering · Materials Science · #FOS: Physical sciences #Inorganic Chemistry and Materials #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications #Thermal Expansion and Ionic Conductivity
paper · pdf · doi:10.48550/arxiv.2302.02201
openalex publication_date 2023/02/04 · openalex created_date 2023/02/09 · openalex updated_date 2026/07/28
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the context of density functional theory DFT.The structural properties such as lattice parameter, cell volume, total energy, bulk modulus, pressure derivative, and tolerance factor are computed at equilibrium.The electronic density of states reveals the semiconducting nature of the compound and the band structure exhibits the nature of the band gap to be direct.HSE06 functional is introduced to correct the underestimated band gap as obtained in the GGA-PBE functional.The real and imaginary components of the dielectric function, absorption coefficient, energy loss function, reflectivity, refractive index, and extinction coefficient are analyzed and explained by electronic structures.