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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

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-D798-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-69DD-1
Genre: Journal Article

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 Creators:
Mirhosseini, Hossein1, Author              
Kiss, Janos1, Author              
Roma, Guido2, Author
Felser, Claudia3, Author              
Affiliations:
1Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
2External Organizations, ou_persistent22              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              

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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. All rights reserved.

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 Dates: 2016-05-012016-05-01
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000374504700019
DOI: 10.1016/j.tsf.2016.03.053
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Title: Thin Solid Films
  Abbreviation : Thin Solid Films
Source Genre: Journal
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Publ. Info: Lausanne, Switzerland, etc. : Elsevier
Pages: - Volume / Issue: 606 Sequence Number: - Start / End Page: 143 - 147 Identifier: ISSN: 0040-6090
CoNE: /journals/resource/954925449792