Part 1: Physics of NanostructuresNo Access

First-Principles Study of Structural and Electronic Properties of MoS $_{1.5}$ $_{1.5}$ Se $_{0.5}$ $_{0.5}$ Alloy

J. Gusakova

Novitas Center, Nanyang Technological University, 50 Nanyang Ave., 639798 Singapore, Singapore

E-mail Address: julia001@e.ntu.edu.sg

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B. K. Tay

CINTRA UMI CNRS/NTU/THALES, 50 Nanyang Drive, 637553 Singapore, Singapore

E-mail Address: ebktay@ntu.edu.sg

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V. Gusakov

Scientific-Practical Materials Research Center of NASB, P. Browka Str. 19, 220072 Minsk, Belarus

E-mail Address: gusakov@ifttp.bas-net.by

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https://doi.org/10.1142/S0219581X19400064Cited by:0 (Source: Crossref)

This article is part of the issue:

Special Issue — International Conference Nanomeeting 2019, 21st–24th May 2019; Editors: V. E. Borisenko (Minsk, Belarus), V. S. Gurin (Minsk, Belarus), C. H. Kam (Singapore, Singapore) and D. B. Migas (Minsk, Belarus)

Abstract

The effects of relative positions of Se atoms in a monomolecular layer of MoS $_{1.5}$ Se $_{0.5}$ have been studied. It is demonstrated that the distribution of Se atoms between top and bottom chalcogen planes is most energetically favorable. For a more probable distribution of Se atoms this monolayer alloy is a direct semiconductor with the fundamental bandgap of 2.35eV. We have also evaluated the optical band gaps of the alloy at 77K (1.86eV) and room temperature (1.80eV), which are in a good agreement with the experimentally measured bandgap of 1.79eV.

Keywords:

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