期刊
SOLID STATE COMMUNICATIONS
卷 152, 期 10, 页码 909-913出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2012.02.005
关键词
Nanostructures; Electronic band structure; Optical properties; Electronic transport
资金
- NRC-NSERC-BDC Nanotechnology
The 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 A(1) and B-1 excitons. (C) 2012 Elsevier Ltd. All rights reserved.
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