Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2011)
Role of copper interstitials in CuInSe₂: First-principles calculations.
In: Physical Review B, 84 (12)
doi: 10.1103/PhysRevB.84.121201
Artikel, Bibliographie
Dies ist die neueste Version dieses Eintrags.
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2011 |
| Autor(en): | Pohl, Johan ; Klein, Andreas ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Role of copper interstitials in CuInSe₂: First-principles calculations |
| Sprache: | Englisch |
| Publikationsjahr: | 2011 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 84 |
| (Heft-)Nummer: | 12 |
| Kollation: | 4 Seiten |
| DOI: | 10.1103/PhysRevB.84.121201 |
| Zugehörige Links: | |
| Kurzbeschreibung (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. |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 530 Physik 600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften und Maschinenbau |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Oberflächenforschung |
| Hinterlegungsdatum: | 02 Aug 2024 12:40 |
| Letzte Änderung: | 02 Aug 2024 12:40 |
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Verfügbare Versionen dieses Eintrags
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Role of copper interstitials in CuInSe₂: First-principles calculations. (deposited 22 Apr 2022 11:05)
- Role of copper interstitials in CuInSe₂: First-principles calculations. (deposited 02 Aug 2024 12:40) [Gegenwärtig angezeigt]
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