Abstract
The structural, electronic, optical and thermodynamic properties of Cs3 Sb2 I9 compound with 0-D dimer form (hexagonal SP; P 63∕mmc, no. 194) and the 2-D layered form (trigonal SP; , no. 164) phases have been investigated and reported using both FP-LAPW and PP-PW methods. Besides, the thermodynamic properties of the materials of interest have been studied using the quasi-harmonic Debye model accommodating the lattice vibrations effects. The obtained lattice parameters for dimer and layered phase reveal very good accord with experiment. The computed electronic band structures show that in the dimer phase the material of interest is an indirect band-gap (k –Γ) semiconductor, whereas it is a direct band-gap (Γ–Γ) in the layered phase. The semiconducting material Cs3 Sb2 I9 of interest was found to be stable against volume change of 0 to +14%. Moreover, the optical properties of the material in question are also examined and discussed. The effect of pressure and temperature on the studied properties is found to be highly effective in tuning some of the macroscopic properties of the compound in question.
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