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: | 8 September 2011 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 84 |
| (Heft-)Nummer: | 12 |
| DOI: | 10.1103/PhysRevB.84.121201 |
| URL / URN: | http://prb.aps.org/abstract/PRB/v84/i12/e121201 |
| 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. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Oberflächenforschung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 21 Feb 2012 13:51 |
| Letzte Änderung: | 26 Mär 2015 10:04 |
| PPN: | |
| Sponsoren: | We thank BMBF for funding this work under the GRACIS project, Grant No. 03SF0359E, and Jülich Supercomputing Center (JSC) for computing time. |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
Verfügbare Versionen dieses Eintrags
-
Role of copper interstitials in CuInSe<sub>2</sub>: First-principles calculations. (deposited 27 Aug 2011 08:58)
- Role of copper interstitials in CuInSe2: First-principles calculations. (deposited 21 Feb 2012 13:51) [Gegenwärtig angezeigt]
 |
Frage zum Eintrag |
Optionen (nur für Redakteure)
 |
Redaktionelle Details anzeigen |
Drucken
Impressum