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Electronic level alignment at a metal-molecule interface from a short-range hybrid functional

✍ Scribed by Biller, Ariel; Tamblyn, Isaac; Neaton, Jeffrey B.; Kronik, Leeor

Book ID: 121695130
Publisher: American Institute of Physics
Year: 2011
Tongue: English
Weight: 484 KB
Volume: 135
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.3655357

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## 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