Electronic structure of a single MoS₂ monolayer

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• 作者：Eugene S. Kadantsev^a ; ^b ; ^{ekadants@uottawa.ca} ; ^{ekadants@yahoo.ca} ; Pawel Hawrylak^b
• 关键词：A. Nanostructures ; D. Electronic band structure ; D. Optical properties ; D. Electronic transport
• 刊名：Solid State Communications
• 出版年：2012
• 期刊代码：101_00381098
• 类别：ms
• 出版时间：May, 2012
• 卷：152
• 期：10
• 页码：909-913
• 文件大小：817 K

摘要

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 point of the Brillouin zone and is responsible for the experimentally observed splitting between the A₁ and B₁ excitons.