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Quantum-chemical study of structural and electronic properties of a new tin monosulfide polymorph π-SnS

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Abstract

By means of the density functional theory (DFT) method, the electronic structure of the new tin monosulfide polymorph π-SnS has been calculated, its unit cell parameters have been optimized, and the relative enthalpy of formation and bulk modulus have been evaluated and compared with known and well-characterized crystalline and two-dimensional SnS modifications. It has been demonstrated that the π-SnS polymorph ranks next in stability to thermodynamically stable α-SnS. The new modification is predicted to be a semiconductor with a wider band gap than for α-SnS. It has been shown that identification of π-SnS in nanocrystalline SnS samples by X-ray crystallography could be considerably complicated by overlapping with broadened reflections of α-SnS.

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Authors and Affiliations

  1. Institute of Solid-State Chemistry, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620990, Russia

    I. S. Popov, N. S. Kozhevnikova, A. N. Enyashin & V. G. Bamburov

  2. Ural Federal University Named after the First President of Russia B.N. Yeltsin, Yekaterinburg, 620002, Russia

    N. S. Kozhevnikova, A. N. Enyashin & V. G. Bamburov

Authors
  1. I. S. Popov
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  2. N. S. Kozhevnikova
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  3. A. N. Enyashin
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  4. V. G. Bamburov
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Corresponding author

Correspondence to N. S. Kozhevnikova.

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Original Russian Text © I.S. Popov, N.S. Kozhevnikova, A.N. Enyashin, V.G. Bamburov, 2017, published in Doklady Akademii Nauk, 2017, Vol. 472, No. 4, pp. 416–419.

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Popov, I.S., Kozhevnikova, N.S., Enyashin, A.N. et al. Quantum-chemical study of structural and electronic properties of a new tin monosulfide polymorph π-SnS. Dokl Phys Chem 472, 23–26 (2017). https://doi.org/10.1134/S0012501617020026

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  • DOI: https://doi.org/10.1134/S0012501617020026

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