Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2022)
Role of copper interstitials in CuInSe₂: First-principles calculations.
In: Physical Review B, 2011, 84 (12)
doi: 10.26083/tuprints-00021179
Article, Secondary publication, Publisher's Version
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Item Type: | Article |
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Type of entry: | Secondary publication |
Title: | Role of copper interstitials in CuInSe₂: First-principles calculations |
Language: | English |
Date: | 2022 |
Place of Publication: | Darmstadt |
Year of primary publication: | 2011 |
Publisher: | American Physical Society |
Journal or Publication Title: | Physical Review B |
Volume of the journal: | 84 |
Issue Number: | 12 |
Collation: | 4 Seiten |
DOI: | 10.26083/tuprints-00021179 |
Corresponding Links: | |
Origin: | Secondary publication service |
Abstract: | Formation enthalpies and migration barriers of copper interstitials and Frenkel pairs in CuInSe₂ (CIS) are determined by first-principles calculations within density functional theory using the nonlocal screened exchange Heyd-Scuseria-Ernzerhof (HSE06) functional. Interstitials occur on four symmetrically inequivalent sites with formation enthalpies of 0.17–0.38 eV, which are much lower than previously reported values based on local approximations. A direct interstitial and indirect interstitialcy diffusion mechanism with migration barriers as low as 0.22 and 0.34 eV are identified. The results provide evidence that the fast interstitial diffusion of copper is important for understanding metastabilities, Fermi-level pinning at interfaces, electric-field-induced creation of p-n junctions, and widely varying experimentally measured diffusion coefficients in CIS devices. |
Status: | Publisher's Version |
URN: | urn:nbn:de:tuda-tuprints-211790 |
Classification DDC: | 500 Science and mathematics > 530 Physics 600 Technology, medicine, applied sciences > 620 Engineering and machine engineering |
Divisions: | 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling 11 Department of Materials and Earth Sciences > Material Science > Surface Science |
Date Deposited: | 22 Apr 2022 11:05 |
Last Modified: | 09 Feb 2023 10:34 |
URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/21179 |
PPN: | 504463888 |
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