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Abstract:
We report on first-principles calculations of the properties of the
MoSe2/Mo(110) interface. Due to mismatch between the lattice parameters
of the two structures, different patterns can form at the interface. We
have studied the formation energy and the band alignment of six patterns
for the MoSe2 (0001)/Mo(110) interface and one pattern for the MoSe2 (11
(2) over bar0)/Mo(110) interface. The MoSe2 (11 (2) over bar0)/Mo(110)
interface is more stable than the MoSe2 (0001)/Mo(110) interface and in
contrast to MoSe2 (0001)/Mo(110), no Schottky barrier forms at MoSe2 (11
(2) over bar0)/Mo(110). Doping with Na modifies the band alignment at
the interfaces. The Schottky barrier height decreases, provided that a
Na atom occupies a Mo atom site in MoSe2 films. (C) 2016 Elsevier B.V.
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