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  Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations

Ghorbani, E., Kiss, J., Mirhosseini, H., Schmidt, M., Windeln, J., Kuehne, T. D., et al. (2016). Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. The Journal of Physical Chemistry C, 120(4), 2064-2069. doi:10.1021/acs.jpcc.5b11022.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-D380-B Version Permalink: http://hdl.handle.net/21.11116/0000-0001-69E0-C
Genre: Journal Article

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 Creators:
Ghorbani, Elaheh1, Author
Kiss, Janos2, Author              
Mirhosseini, Hossein2, Author              
Schmidt, Markus1, Author
Windeln, Johannes1, Author
Kuehne, Thomas D.1, Author
Felser, Claudia3, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              

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 Abstract: We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na-Na), (K-K), and (Na-K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related counterparts. On the basis of thermodynamic charge transition level calculations, we can conclude that the external defects are harmless except Na-sn and K-sn. These defects induce gap states that might be detrimental for the device performance.

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Language(s): eng - English
 Dates: 2016-01-062016-01-06
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000369772900006
DOI: 10.1021/acs.jpcc.5b11022
 Degree: -

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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington DC : American Chemical Society
Pages: - Volume / Issue: 120 (4) Sequence Number: - Start / End Page: 2064 - 2069 Identifier: ISSN: 1932-7447
CoNE: /journals/resource/954926947766