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

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.

Item Type: Article
Erschienen: 2018
Creators: Barragan-Yani, D. and Albe, K.
Title: Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers
Language: English
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.

Journal or Publication Title: Journal of Applied Physics
Volume: 123
Number: 16
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) > Hochleistungsrechner
11 Department of Materials and Earth Sciences > Material Science
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ)
11 Department of Materials and Earth Sciences
Zentrale Einrichtungen
Date Deposited: 27 Apr 2018 08:45
DOI: 10.1063/1.5026483
Official URL: https://doi.org/10.1063/1.5026483
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