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Electronic structure of Sn2S3 compound with the mixed valency of tin

M. M. BLETSKAN1,* , D. I. BLETSKAN1

Affiliation

  1. Uzhgorod National University, Department of Physics, 88000 Uzhgorod, Voloshyn str., 54, Ukraine

Abstract

The energy band structure, total and local partial densities of states, a spatial distribution of electron charge density of Sn2S3 have been calculated by a density functional method. From the data of a band structure calculation follow that Sn2S3 is an indirect semiconductor with the calculated width of forbidden gap Egi = 0.53 eV. The calculated total density of states along the all Brillouin zone in a valence band of Sn2S3 crystal is compared to X-ray photoelectron spectrum (XPS), and the partial density of S3p-states has been correlated with X-ray emission spectrum (XES). Theoretically calculated energy distribution of the total and partial densities of states qualitatively and quantitatively represent the main observational features of XPS and XES spectra..

Keywords

Tin sesquisulfide, Electronic structure, Density of states, Lone pair.

Submitted at: July 16, 2013
Accepted at: May 15, 2014

Citation

M. M. BLETSKAN, D. I. BLETSKAN, Electronic structure of Sn2S3 compound with the mixed valency of tin, Journal of Optoelectronics and Advanced Materials Vol. 16, Iss. 5-6, pp. 659-664 (2014)