Journal
PHYSICAL REVIEW B
Volume 99, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.99.121201
Keywords
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Funding
- India-Korea Joint Programme of Cooperation in Science and Technology
- DST-Inspire fellowship [1F150954]
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Monolayer MoS2 is a promising two-dimensional material for electronic and optoelectronic devices. As-grown MoS2 is an n-type semiconductor, however, the origin of this unintentional doping is still not clear. Here, using hybrid density functional theory, we carried out an extensive study of the often observed native point defects, i.e., V-S, V-Mo, V-S2, V-MoS3, V-MoS6, Mo-S2, and S2(Mo), and found that none of them cause n-type doping. Specifically, the S vacancy (V-S), which has been widely attributed to n-type conductivity, turns out to be an electron compensating center. We report that hydrogen, which is almost always present in the growth environments, is most stable in its interstitial (H-i) and H-S adatom forms in MoS2 and acts as a shallow donor, provided the sample is grown under S-rich condition. Furthermore, they have high migration barriers (in excess of 1 eV), which would ensure their stability even at higher temperatures, and hence lead to n-type conductivity.
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