Impact of intrinsic atomic defects on the electronic structure of MoS 2 monolayers

Monolayer MoS 2 is a direct band gap semiconductor which has been recently investigated for low-power field effect transistors. The initial studies have shown promising performance, including a high on/off current ratio and carrier mobility with a high- κ gate dielectric. However, the performance of these devices strongly depends on the crystalline quality and defect morphology of the monolayers. In order to obtain a detailed understanding of the MoS 2 electronic device properties, we examine possible defect structures and their impact on the MoS 2 monolayer electronic properties, using density functional theory in combination with scanning tunneling microscopy to identify the nature of the most likely defects. Quantitative understanding based on a detailed knowledge of the atomic and electronic structures will facilitate the search of suitable defect passivation techniques. Our results show that S adatoms are the most energetically favorable ...

Santosh KC, Roberto C Longo, Rafik Addou, Robert M Wallace and Kyeongjae Cho

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