First-principles studies of chromium line-ordered alloys in a molybdenum disulfide monolayer

Show simple item record Andriambelaza, Noeliarinala Felana Mapasha, Refilwe Edwin Chetty, Nithaya 2017-08-29T11:32:23Z 2017-08
dc.description.abstract Density functional theory calculations have been performed to study the thermodynamic stability, structural and electronic properties of various chromium (Cr) line-ordered alloy configurations in a molybdenum disulfide (MoS2) hexagonal monolayer for band gap engineering. Only the molybdenum (Mo) sites were substituted at each concentration in this study. For comparison purposes, different Cr line-ordered alloy and random alloy configurations were studied and the most thermodynamically stable ones at each concentration were identified. The configurations formed by the nearest neighbor pair of Cr atoms are energetically most favorable. The line-ordered alloys are constantly lower in formation energy than the random alloys at each concentration. An increase in Cr concentration reduces the lattice constant of the MoS2 system following the Vegard's law. From density of states analysis, we found that the MoS2 band gap is tunable by both the Cr line-ordered alloys and random alloys with the same magnitudes. The reduction of the band gap is mainly due to the hybridization of the Cr 3d and Mo 4d orbitals at the vicinity of the band edges. The band gap engineering and magnitudes (1.65 eV to 0.86 eV) suggest that the Cr alloys in a MoS2 monolayer are good candidates for nanotechnology devices. en_ZA
dc.description.department Physics en_ZA
dc.description.embargo 2018-08-30
dc.description.librarian hj2017 en_ZA
dc.description.sponsorship The University of Pretoria, National Research Foundation and NITheP. en_ZA
dc.description.uri en_ZA
dc.identifier.citation Andriambelaza, N.F., Mapasha, R.E. & Chetty, N. 2017, 'First-principles studies of chromium line-ordered alloys in a molybdenum disulfide monolayer', Journal of Physics: Condensed Matter, vol. 29, art. no. 325504, pp. 1-12. en_ZA
dc.identifier.issn 0953-8984 (print)
dc.identifier.issn 1361-648X (online)
dc.identifier.other 10.1088/1361-648X/aa7a22
dc.language.iso en en_ZA
dc.publisher IOP Publishing en_ZA
dc.rights © 2017 IOP Publishing Ltd en_ZA
dc.subject Approximation en_ZA
dc.subject Graphene en_ZA
dc.subject Band-gap en_ZA
dc.subject Two dimensional material en_ZA
dc.subject Molybdenum disulfide en_ZA
dc.subject Density functional theory (DFT) en_ZA
dc.subject Alloys en_ZA
dc.subject Compound semiconductors en_ZA
dc.subject Electronic properties en_ZA
dc.title First-principles studies of chromium line-ordered alloys in a molybdenum disulfide monolayer en_ZA
dc.type Postprint Article en_ZA

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