Electronic structure of a single MoS2 monolayer

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DOIResolve DOI: http://doi.org/10.1016/j.ssc.2012.02.005
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TypeArticle
Journal titleSolid State Communications
ISSN00381098
Volume152
Issue10
Pages909913; # of pages: 5
SubjectNanostructures; Electronic band structure; Optical properties; Electronic transport
AbstractThe electronic structure of a single MoS2 monolayer is investigated with all electron first-principles calculations based on Kohn Sham Density Functional Theory and variational treatment of spin–orbital coupling. The topologies of the valence band maximum and conduction band minimum are explored over the whole Brillouin zone. The single MoS2 monolayer is confirmed to be a direct band gap semiconductor. The projected density of states (PDOS) of a single monolayer is calculated and compared to that of bulk MoS2. The effective masses and the orbital character of the band edges at high-symmetry points of the Brillouin zone are determined. The spin-splittings of the conduction band minimum (CBMIN) and valence band maximum (VBMAX) are calculated over the whole Brillouin zone. It is found that the maximum spin-splitting of VBMAX is attained at the K point of the Brillouin zone and is responsible for the experimentally observed splitting between the A1 and B1 excitons.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Institute for Microstructural Sciences
Peer reviewedYes
IdentifierS0038109812000889
NPARC number21268722
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Record identifierb7166740-92fb-4243-9a4e-ec691964fb8a
Record created2013-11-08
Record modified2016-05-09
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