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 fullpotential 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 E g are in good agreement with the literature experimental data.
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References
Complex Chalcogenides and Chalcohalides, D. V.Chepura (ed.) [in Russian], Vishcha Shkola, Lvov (1983).
R. Diehl and C. D. Carpentier, Acta Crystallogr., 34, No. 4, 1097–1105 (1978).
H. Andrae and R. Blachnik, J. Alloys Compounds., 189, 209–215 (1992).
B. Scott, M. Pressprich, and R. Williet, J. Solid State Chem., 96, 294–300 (1992).
G. Dittmar and H. Schafer, Z. Naturforsch., 29b, No. 4, 312–317 (1974).
X-Ray Spectra Reference Book, T. G. Korysheva (ed.) [in Russian], Nauka, Moscow (1982).
G. Hollinger, C. Estrada, J. Durand, and M. Gendry, J. Microsc. Spectr. Electron., 13, 31 (1988).
K. Glukhov, K. Fedyo, J. Banys, and Yu. Vysochanskii, Int. J. Mol. Sci., 13, 14356–14384 (2012).
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, an Augmented Plane wave + Local Orbitals Program for Calculating Crystal Properties, Techn. Universität: Wien, Austria (2001).
J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865–3868 (1996).
F. Tran and P. Blaha, Phys. Rev. Lett., 102, 226401 (2009).
V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B, 48, 16929–16934 (1993).
P. Novak, F. Boucher, P. Gressier, P. Blaha, and K. Schwarz, Phys. Rev. B, 63, 235114 (2001).
H. Jiang, J. Chem. Phys., 138, 134115 (2013).
P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B, 49, 16223–16233 (1994).
E. Yu. Peresh, V. V. Tsigika, N. P. Stasyuk, and I. V. Galagovets, Izvestia Vysshykh Uchebnykh Zavedeniy. Khimia i Khimicheskay Tekhnologia, 21, No. 7, 1070/1071 (1978).
X-ray Spectra and Chemical Bond, V. V. Nemoshkalenko (ed.) [in Russian], Naukova Dumka, Kiev (1981).
M. I. Gurzan, A. P. Buturlakin, V. S. Gerasimenko, et al., Phys. Solid State., 19, No. 10, 3068–3070 (1977).
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Translated from Zhurnal Strukturnoi Khimii, Vol. 58, No. 6, pp. 1268–1273, July–August, 2017.
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Lavrentiev, A.A., Gabrel′yan, B.V., Vu, V.T. et al. Experimental and theoretical study of the electronic energy structure of phosphorus containing sulfides InPS4, Tl3PS4 and Sn2P2S6. J Struct Chem 58, 1220–1225 (2017). https://doi.org/10.1134/S002247661706021X
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DOI: https://doi.org/10.1134/S002247661706021X