Barragan-Yani, Daniel ; 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, 95 (11), pp. 115203(11). ISSN 2469-9950,
[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 ; 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 of the journal: | 95 |
| Issue 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 |
| URL / URN: | http://doi.org/10.1103/PhysRevB.95.115203 |
| Identification Number: | doi:10.1103/PhysRevB.95.115203 |
| PPN: | |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
 |
Send an inquiry |
Options (only for editors)
 |
Show editorial Details |
Drucken
Impressum