| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5423442 | Surface Science | 2012 | 9 Pages |
Abstract
⺠Hybrid exchange DFT is used to study the wide band gap chalcopyrite CuGaSe2. ⺠Formation energies of observed surface reconstructions are calculated. ⺠Results suggest that Se-rich and a Cu-poor surface reconstructions are stable. ⺠The presence of Na stabilises the surface reconstructions.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Leandro Liborio, Su Chuen Chew, Nicholas Harrison,