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Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers

Barragan-Yani, D. ; Albe, K. :
Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers.
[Online-Edition: https://doi.org/10.1063/1.5026483]
In: Journal of Applied Physics, 123 (16) 165705 (9). ISSN 0021-8979
[Artikel] , (2018)

Offizielle URL: https://doi.org/10.1063/1.5026483

Kurzbeschreibung (Abstract)

The segregation of GaIn and Na_Cu to perfect 60° dislocations in CuIn_1–x Ga_x Se_2 is investigated by means of density functional theory calculations. We find that the segregation process is mainly driven by the elastic interaction of both defect types with the strain field of the dislocation. Ga_In moves into the negatively strained region, while Na_Cu is found in the positively strained region. We show that both defects affect the electronic defect levels induced by the dislocation core and Ga_In is able to passivate the β-core in CuInSe2. This result indicates that β-cores are inactive in CuIn_1–x Ga_x Se_2. Na_Cu; however, they do not have a significant effect on the electrical properties of the studied dislocation cores. Therefore, the experimentally observed sodium segregation to dislocation cores in CuIn_1–x Ga_x Se_2 cannot be considered as the passivation mechanism of the electrically active cores in that material.

Typ des Eintrags: Artikel
Erschienen: 2018
Autor(en): Barragan-Yani, D. ; Albe, K.
Titel: Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers
Sprache: Englisch
Kurzbeschreibung (Abstract):

The segregation of GaIn and Na_Cu to perfect 60° dislocations in CuIn_1–x Ga_x Se_2 is investigated by means of density functional theory calculations. We find that the segregation process is mainly driven by the elastic interaction of both defect types with the strain field of the dislocation. Ga_In moves into the negatively strained region, while Na_Cu is found in the positively strained region. We show that both defects affect the electronic defect levels induced by the dislocation core and Ga_In is able to passivate the β-core in CuInSe2. This result indicates that β-cores are inactive in CuIn_1–x Ga_x Se_2. Na_Cu; however, they do not have a significant effect on the electrical properties of the studied dislocation cores. Therefore, the experimentally observed sodium segregation to dislocation cores in CuIn_1–x Ga_x Se_2 cannot be considered as the passivation mechanism of the electrically active cores in that material.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Journal of Applied Physics
Band: 123
(Heft-)Nummer: 16
Fachbereich(e)/-gebiet(e): 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung
Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft
Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ)
11 Fachbereich Material- und Geowissenschaften
Zentrale Einrichtungen
Hinterlegungsdatum: 27 Apr 2018 08:45
DOI: 10.1063/1.5026483
Offizielle URL: https://doi.org/10.1063/1.5026483
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