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Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations

Barragan-Yani, Daniel and Albe, Karsten (2017):
Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations.
In: Physical Review B, pp. 115203(11), 95, (11), ISSN 2469-9950,
[Online-Edition: http://doi.org/10.1103/PhysRevB.95.115203],
[Article]

Abstract

Structural and electronic properties of screw and 60◦-mixed glide and shuffle dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 are investigated by means of electronic structure calculations within density functional theory (DFT). Screw dislocations present distorted bonds but remain fully coordinated after structural relaxation. Relaxed 60◦-mixed dislocations, in contrast, exhibit dangling and “wrong,” cation-cation or anionanion bonds, which induce deep charge transition levels and are electrically active. Analysis of Bader charges and local density of states (LDOS) reveals that acceptor and donor levels are induced by α and β cores, respectively. Moreover, there is local charge accumulation in the surrounding of those cores which contain dangling or “wrong” bonds. Thus the apparently harmless nature of dislocations is not because they are electrically inactive, but can only be a result of passivation by segregating defects.

Item Type: Article
Erschienen: 2017
Creators: Barragan-Yani, Daniel and Albe, Karsten
Title: Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations
Language: English
Abstract:

Structural and electronic properties of screw and 60◦-mixed glide and shuffle dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 are investigated by means of electronic structure calculations within density functional theory (DFT). Screw dislocations present distorted bonds but remain fully coordinated after structural relaxation. Relaxed 60◦-mixed dislocations, in contrast, exhibit dangling and “wrong,” cation-cation or anionanion bonds, which induce deep charge transition levels and are electrically active. Analysis of Bader charges and local density of states (LDOS) reveals that acceptor and donor levels are induced by α and β cores, respectively. Moreover, there is local charge accumulation in the surrounding of those cores which contain dangling or “wrong” bonds. Thus the apparently harmless nature of dislocations is not because they are electrically inactive, but can only be a result of passivation by segregating defects.

Journal or Publication Title: Physical Review B
Volume: 95
Number: 11
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: 15 May 2017 12:04
Official URL: http://doi.org/10.1103/PhysRevB.95.115203
Identification Number: doi:10.1103/PhysRevB.95.115203
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