Title : Theoretical analysis of the structural and optoelectronic properties of trigonal and hexagonal Cs3Sb2I9 compound
The structural, electronic and optical properties of Cs3Sb2I9 compound with 0-D dimer form (hexagonal SP; P63/mmc, no. 194) and the 2-D layered form (trigonal SP; P3?m1, no.164) phases have been investigated and reported using both FPLAPW and PP-PW methods. The optimized lattice parameters are found to be ingood accord with experiment. Features such as bulk modulus and its pressure derivative, electronic band structure and density of states are reported. Moreover, the optical properties reveal that Cs3Sb2I9 compound are suitable candidates for optoelectronic devices in the visible and ultraviolet (UV) regions.