Journal
NANOTECHNOLOGY
Volume 27, Issue 18, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/0957-4484/27/18/185701
Keywords
single-layer defective MoS2; density functional theory; non-equilibrium Green's function formalism; electron transport; simulated scanning tunneling microscopy
Funding
- Air Force Office of Scientific Research
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We report a first-principles theoretical investigation on the electronic structure and electron transport of defective single-layer (SL) MoS2, as well as of corresponding structures adsorbed with benzyl viologen (BV), which was shown to provide improved performance of a field effect transistor. O-2 adsorption was included to gain an understanding of the response upon air-exposure. Following analysis of the structure and stability of sulfur single vacancy and line defects in SL MoS2, we investigated the local transport at the adsorbed sites via a transport model that mimics a scanning tunneling spectroscopy experiment. Distinct current-voltage characteristics were indicated for adsorbed oxygen species at a sulfur vacancy. The electronic structures of defective MoS2 indicated the emergence of impurity states in the bandgap due to sulfur defects and oxygen adsorption. Electron transport calculations for the MoS2 surface with an extended defect in a device setting demonstrated that physisorption of BV enhances the output current, while facile chemisorption by O-2 upon air-exposure causes degradation of electron transport.
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