Pohl, Johan ; Albe, Karsten (2010)
Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory.
In: J. Appl. Phys., 108 (2)
doi: 10.1063/1.3662187
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Formation enthalpies and migration barriers of the copper vacancy in CuInSe2, CuGaSe2(2), CuInS2, and CuGaS2 are calculated by means of density functional theory with a screened-exchange hybrid functional of the Heyd-Scuseria-Ernzerhof type: The band gaps of all chalcopyrite phases are very well described by the hybrid functional using a single value for the Hartree-Fock screening parameter. The defect formation enthalpies of the copper vacancy in CuInS2 and CuGaS2 are around 0.8 eV higher than in CulnSe(2) and CuGaSe2. This results in the absence of Fermi-level pinning for CuInS2 and explains a reduced tendency of CuInS2 and CuGaS2 to form ordered defect compounds. The calculated migration barrier of the copper vacancy in CuInSe2 is 1.26 eV and of comparable magnitude for CuGaSe2, CuInS2, and CuGaS2. From this data we estimate a diffusion coefficient for CuInSe2 and show that it is in agreement with measurements of diffusion in stoichiometric single crystalline samples when direct experimental methods are used.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2010 |
| Autor(en): | Pohl, Johan ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory |
| Sprache: | Englisch |
| Publikationsjahr: | Juli 2010 |
| Verlag: | American Institute of Physics |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | J. Appl. Phys. |
| Jahrgang/Volume einer Zeitschrift: | 108 |
| (Heft-)Nummer: | 2 |
| DOI: | 10.1063/1.3662187 |
| URL / URN: | http://jap.aip.org/resource/1/japiau/v110/i10/p109905_s1 |
| Kurzbeschreibung (Abstract): | Formation enthalpies and migration barriers of the copper vacancy in CuInSe2, CuGaSe2(2), CuInS2, and CuGaS2 are calculated by means of density functional theory with a screened-exchange hybrid functional of the Heyd-Scuseria-Ernzerhof type: The band gaps of all chalcopyrite phases are very well described by the hybrid functional using a single value for the Hartree-Fock screening parameter. The defect formation enthalpies of the copper vacancy in CuInS2 and CuGaS2 are around 0.8 eV higher than in CulnSe(2) and CuGaSe2. This results in the absence of Fermi-level pinning for CuInS2 and explains a reduced tendency of CuInS2 and CuGaS2 to form ordered defect compounds. The calculated migration barrier of the copper vacancy in CuInSe2 is 1.26 eV and of comparable magnitude for CuGaSe2, CuInS2, and CuGaS2. From this data we estimate a diffusion coefficient for CuInSe2 and show that it is in agreement with measurements of diffusion in stoichiometric single crystalline samples when direct experimental methods are used. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 28 Feb 2012 14:39 |
| Letzte Änderung: | 05 Mär 2013 09:59 |
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