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DFT investigation on electronic and optical properties of Sn2Sb2S5 compound



  1. King Khalid University, Faculty of Science, Department of Physics Physics, P.O. Box 9004, Abha 61413, Saudi Arabia


The electronic structure and optical properties of the ternary compound Sn2Sb2S5 have been investigated by using the full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). From this study, it is found that the compound Sn2Sb2S5 has direct band gap which is calculated with the GGA and mBJ potentials as 1.22 and 1.51 eV, respectively. Sn2Sb2S5 crystallizes in an orthorhombic structure, with the Pnma space group, the lattice parameters are a = 19.590 Å, b = 3.938 Å and c = 11.426 Å. Optical parameters, such as dielectric constant, refractive index and reflectivity are investigated and analyzed for the first quantitative theoretical prediction of Sn2Sb2S5. The results demonstrated that the compound Sn2Sb2S5 has the potential to be used for photovoltaic and optoelectronic applications..


Sn2Sb2S5 compound, Optical properties, Electronic properties.

Submitted at: Dec. 13, 2019
Accepted at: June 16, 2020


ABDELAZIZ GASSOUMI, DFT investigation on electronic and optical properties of Sn2Sb2S5 compound, Journal of Optoelectronics and Advanced Materials Vol. 22, Iss. 5-6, pp. 261-265 (2020)