First-principles studies of Te line-ordered alloys in a MoS2 monolayer

Show simple item record Andriambelaza, Noeliarinala Felana Mapasha, Refilwe Edwin Chetty, Nithaya 2018-07-17T07:04:47Z 2018-04
dc.description.abstract The thermodynamic stability, structural and electronic properties of Te line-ordered alloys are investigated using density functional theory (DFT) methods. Thirty four possible Te line-ordered alloy configurations are found in a 5×5 supercell of a MoS2 monolayer. The calculated formation energies show that the Te line-ordered alloy configurations are thermodynamically stable at 0 K and agree very well with the random alloys. The lowest energy configurations at each concentration correspond to the configuration where the Te atom rows are far apart from each other (avoiding clustering) within the supercell. The variation of the lattice constant at different concentrations obey Vegard's law. The Te line-ordered alloys fine tune the band gap of a MoS2 monolayer although deviating from linearity behavior. Our results suggest that the Te line-ordered alloys can be an effective way to modulate the band gap of a MoS2 monolayer for nanoelectronic, optoelectronic and nanophotonic applications. en_ZA
dc.description.department Physics en_ZA
dc.description.embargo 2019-04-15
dc.description.librarian hj2018 en_ZA
dc.description.sponsorship The University of Pretoria en_ZA
dc.description.uri en_ZA
dc.identifier.citation Andriambelaza, N.F., Mapasha, R.E. & Chetty, N. 2018, 'First-principles studies of Te line-ordered alloys in a MoS2 monolayer', Physica B : Consensed Matter, vol. 535, pp. 162-166. en_ZA
dc.identifier.issn 0921-4526 (print)
dc.identifier.issn 1873-2135 (online)
dc.identifier.other 10.1016/j.physb.2017.07.021
dc.language.iso en en_ZA
dc.publisher Elsevier en_ZA
dc.rights © 2017 Published by Elsevier B.V. Notice : this is the author’s version of a work that was accepted for publication in Physica B: Consensed Matter. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. A definitive version was subsequently published in Physica B: Consensed Matter, vol. 535, pp. 162-166, 2018. doi : 10.1016/j.physb.2017.07.021. en_ZA
dc.subject Two dimensional materials en_ZA
dc.subject Molybdenum disulfide en_ZA
dc.subject Band gap en_ZA
dc.subject Electronic properties en_ZA
dc.subject Density functional theory (DFT) en_ZA
dc.subject Lattice constant en_ZA
dc.subject MoS2 monolayer en_ZA
dc.title First-principles studies of Te line-ordered alloys in a MoS2 monolayer en_ZA
dc.type Postprint Article en_ZA

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