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Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles calculations

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Mirhosseini,  Hossein
Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kiss,  Janos
Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Felser,  Claudia
Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Mirhosseini, H., Kiss, J., Roma, G., & Felser, C. (2016). Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles calculations. Thin Solid Films, 606, 143-147. doi:10.1016/j.tsf.2016.03.053.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002A-D798-0
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. All rights reserved.