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Role of copper interstitials in CuInSe₂: First-principles calculations

Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2022)
Role of copper interstitials in CuInSe₂: First-principles calculations.
In: Physical Review B, 84 (12)
doi: 10.26083/tuprints-00021179
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Role of copper interstitials in CuInSe₂: First-principles calculations
Language: English
Date: 2022
Place of Publication: Darmstadt
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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