Calculated electronic, transport, and bulk properties of zinc-blende zinc sulphide (zb-ZnS)

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Abstract

We present the results from ab initio, self-consistent, local density approximation (LDA) calculations of electronic and related properties of zinc-blende zinc sulphide (zb-ZnS). We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism. Our calculations are non-relativistic. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method includes a methodical search for the optimal basis set that yields the minima of the occupied energies. This search entails increasing the size of the basis set and related modifications of angular symmetry and of radial features. Our calculated, direct band gap of 3.725 eV, at the Γ point, is in excellent agreement with experiment. We have also calculated the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses and the bulk modulus that agree very well with available, corresponding experimental results.

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Khamala, B., Franklin, L., Malozovsky, Y., Stewart, A., Saleem, H., & Bagayoko, D. (2016). Calculated electronic, transport, and bulk properties of zinc-blende zinc sulphide (zb-ZnS). Computational Condensed Matter, 6, 18–23. https://doi.org/10.1016/j.cocom.2015.12.001

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