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Chalcogen vacancies in monolayer transition metal dichalcogenides and Fermi level pinning at contacts


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Authors

Guo, Y 
Liu, D 
Robertson, J 

Abstract

jats:pIt is predicted that Schottky barriers of the transition metal dichalcogenides MoSe2, MoTe2, WS2, WSe2, and WTe2 will suffer less from Fermi level pinning by chalcogen vacancies than does MoS2, because their vacancy formation energies are larger. The reduction in vacancy numbers will allow a greater degree of Schottky barrier height tuning by varying metal work function of the contacts in these compounds. The vacancy levels of WS2, WSe2 and MoSe2, and MoTe2 are also calculated to lie nearer midgap, so that ambipolar conduction will be easier in these compounds than in MoS2.</jats:p>

Description

Keywords

Vacancies, Band gap, Fermi levels, Molybdenum, Density functional theory

Journal Title

Applied Physics Letters

Conference Name

Journal ISSN

0003-6951
1077-3118

Volume Title

106

Publisher

AIP Publishing
Sponsorship
Engineering and Physical Sciences Research Council (EP/J011592/1)
The authors are grateful for financial support from the National Natural Science Foundation of China (Grant No.51105222), Beijing Research Program (Grant No. 100322002).