Abstract
The energy band structure, the spectra of total and local partial densities of states for Sn2S3 crystal are calculated within the density functional theory. On the base of these results a detailed analysis of the valence states is performed. It is established that Sn2S3 is an indirect-band semiconductor with the theoretically evaluated band gap of Egi = 0.53 eV. The calculated energy distributions of total and S3p partial densities of states are compared with known experimental X-ray photoelectron (XPS) and emission (XES) spectra. The electronic density maps in different planes are obtained, and the crystal can be characterized as an ion-covalent compound with the prevailing concentration of a charge on the S–Sn bonds in coordination - tetrahedra and octahedra. It is revealed an important role of lone electronic pair in the formation of the Sn2S3 atomic and electronic structures. Keywords: tin sesquisulfide, electronic structure, density of states, lone pair.
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