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Tuning Electronic Structure of Bilayer MoS 2 by Vertical Electric Field: A First-Principles Investigation

2012; American Chemical Society; Volume: 116; Issue: 40 Linguagem: Inglês

10.1021/jp307124d

1932-7455

Qihang Liu, Linze Li, Yafei Li, Zhengxiang Gao, Zhongfang Chen, Jing Lü,

Molecular Junctions and Nanostructures

Interest in the two-dimensional MoS2 material is consistently increasing because of its many potential applications, in particular in the next-generation nanoelectronic devices. By means of density functional theory computations, we systematically examined the effect of vertical electric field on the electronic structure of MoS2 bilayer. The bandgaps of the bilayer MoS2 monotonically decrease with an increasing vertical electric field. The critical electric fields, at which the semiconductor-to-metal transition occurs, are predicted to be in the range of 1.0–1.5 V/Å depending on different stacked conformations. Ab initio quantum transport simulations of a dual-gated bilayer MoS2 channel clearly confirm that the vertical electric field continuously manipulates the transmission gap of bilayer MoS2.