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Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

✍ Scribed by Alkauskas, Audrius; Broqvist, Peter; Devynck, Fabien; Pasquarello, Alfredo

Book ID
121470768
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
247 KB
Volume
101
Category
Article
ISSN
0031-9007

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πŸ“œ SIMILAR VOLUMES

A hybrid functional scheme for defect le
A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces
✍ Broqvist, Peter ;Alkauskas, Audrius ;Pasquarello, Alfredo πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 274 KB

## Abstract We introduce a theoretical scheme to study defect energy levels and band alignments at semiconductor–oxide interfaces. The scheme relies on hybrid functionals to overcome the band gap underestimation typically achieved with semilocal density functionals. For atomically localized defects