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  Hybrid Functional Calculations on the Na and K Impurities in Substitutional and Interstitial Positions in Cu2ZnSnSe4

Ghorbani, E., Kiss, J., Mirhosseini, H., Kühne, T. D., & Felser, C. (2015). Hybrid Functional Calculations on the Na and K Impurities in Substitutional and Interstitial Positions in Cu2ZnSnSe4. In 42nd IEEE Photovoltaic Specialist Conference (PVSC), Date 14-19 June 2015 (pp. 1-3). doi:10.1109/PVSC.2015.7356099.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002A-0990-2 Version Permalink: https://hdl.handle.net/21.11116/0000-0001-69E5-7
Genre: Conference Paper

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 Creators:
Ghorbani, Elaheh1, Author
Kiss, Janos2, Author           
Mirhosseini, Hossein2, Author           
Kühne, 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 studied the energetics, atomic and electronic structure of Na and K extrinsic defects in Cu2ZnSnSe4 by ab initio calculations using the HSE06 hybrid functional. Our results show that (i) among all substitutional positions, the Cu-site is the most favorable position for both Na and K. (ii) The tetrahedrally coordinated interstitial site has a lower formation energy than the octahedrally coordinated interstitial site. (iii) Based on the band structure calculations we can conclude, Se-related defects lead to the formation of defect states within the band gap.

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Language(s): eng - English
 Dates: 2015-11-162015-11-16
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000369992902059
DOI: 10.1109/PVSC.2015.7356099
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Title: IEEE 42nd Photovoltaic Specialist Conference (PVSC)
Place of Event: New Orleans, LA
Start-/End Date: 2015-06-14 - 2015-06-19

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Title: 42nd IEEE Photovoltaic Specialist Conference (PVSC), Date 14-19 June 2015
Source Genre: Proceedings
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Pages: - Volume / Issue: - Sequence Number: - Start / End Page: 1 - 3 Identifier: -