EXPERIMENTAL AND THEORETICAL STUDY OF THE ELECTRONIC ENERGY STRUCTURE OF PHOSPHORUS CONTAINING SULFIDES InPS4, Tl3PS4 AND Sn2P2S6
A.A. Lavrentiev1, B.V. Gabrel'yan1, V.T. Vu1, I.Ya. Nikiforov1, V.S. Nikiforova1, O.Yu. Khizhun2
1Don State Technical University, Rostov-on-Don, Russia
2Frantsevich Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, Kyiv, Ukraine
Keywords: сульфиды, рентгеновские спектры, электронно-энергетическая структура, теория функционала плотности, обменно-корреляционные потенциалы, sulfides, X-ray spectra, electronic energy structure, density functional theory, exchange-correlation potentials
Abstract
The electronic energy structures of three phosphorus-containing sulfides are studied from the experimental K and L2,3 X-ray emission spectra, K absorption spectra of sulfur and phosphorus, X-ray photoelectron spectra, and also quantum chemical calculations based on density functional theory (DFT). The full-potential and all-electron quantum chemical calculations are carried out using the LAPW+lo basis set implemented in the WIEN2k software package [1]. The following exchange-correlation potentials are used for the calculations: PBE, PBE+U, and mBJ [2]. The spin-orbit coupling of Tl 5d3/2 and 5d5/2 electronic states are taken into account in Tl3PS4. All the specific features of the electronic energy structures of the compounds under study are determined in the valence and conduction bands near the Fermi level. The obtained band gaps Eg are in good agreement with the literature experimental data.
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