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

Offizielle URL: http://doi.org/10.1103/PhysRevB.95.115203

Kurzbeschreibung (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.

Typ des Eintrags: Artikel
Erschienen: 2017
Autor(en): Barragan-Yani, Daniel ; Albe, Karsten
Titel: Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations
Sprache: Englisch
Kurzbeschreibung (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.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Physical Review B
Band: 95
(Heft-)Nummer: 11
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: 15 Mai 2017 12:04
Offizielle URL: http://doi.org/10.1103/PhysRevB.95.115203
ID-Nummer: doi:10.1103/PhysRevB.95.115203
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