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

dc.contributor.authorAndriambelaza, Noeliarinala Felana
dc.contributor.authorMapasha, Refilwe Edwin
dc.contributor.authorChetty, Nithaya
dc.date.accessioned2017-08-29T11:32:23Z
dc.date.issued2017-08
dc.description.abstractDensity 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.departmentPhysicsen_ZA
dc.description.embargo2018-08-30
dc.description.librarianhj2017en_ZA
dc.description.sponsorshipThe University of Pretoria, National Research Foundation and NITheP.en_ZA
dc.description.urihttp://iopscience.iop.org/journal/0953-8984en_ZA
dc.identifier.citationAndriambelaza, 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.issn0953-8984 (print)
dc.identifier.issn1361-648X (online)
dc.identifier.other10.1088/1361-648X/aa7a22
dc.identifier.urihttp://hdl.handle.net/2263/62141
dc.language.isoenen_ZA
dc.publisherIOP Publishingen_ZA
dc.rights© 2017 IOP Publishing Ltden_ZA
dc.subjectApproximationen_ZA
dc.subjectGrapheneen_ZA
dc.subjectBand-gapen_ZA
dc.subjectTwo dimensional materialen_ZA
dc.subjectMolybdenum disulfideen_ZA
dc.subjectDensity functional theory (DFT)en_ZA
dc.subjectAlloysen_ZA
dc.subjectCompound semiconductorsen_ZA
dc.subjectElectronic propertiesen_ZA
dc.titleFirst-principles studies of chromium line-ordered alloys in a molybdenum disulfide monolayeren_ZA
dc.typePostprint Articleen_ZA

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