Journal
ACS NANO
Volume 13, Issue 5, Pages 5103-5111Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsnano.8b08190
Keywords
transition metal dichalcogenides; contacts; ab initio calculations; electronic structure; charge transfer; doping; band offset
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Funding
- NSF/AFOSR EFRI 2-DARE grant [EFMA-1433459]
- China Scholarship Council [201706260027]
- NSF [DMR-1308436]
- WSU Presidential Research Enhancement Award
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In search of an improved strategy to form low-resistance contacts to MoS2 and related semi-conducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the equilibrium geometry and electronic structure of MoO3/MoS, and MoO2/MoS2 bilayers. Our results indicate that, besides a rigid band shift associated with charge transfer, the presence of molybdenum oxide modifies the electronic structure of MoS2 very little. We find that the charge transfer in the bilayer provides a sufficient degree of hole doping to MoS2, resulting in a highly transparent contact region.
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