First principles study of electronic and structural properties of the Ge/GeO₂ interface

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• 作者：Peter Broqvist ; ^{peter.broqvist@epfl.ch} ; Jan Felix Binder ; Alfredo Pasquarello
• 关键词：Germanium ; GeO2 ; Interface ; Valence alternation pair ; Band offset
• 刊名：Physica B
• 出版年：2012
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：1 August, 2012
• 卷：407
• 期：15
• 页码：2926-2931
• 文件大小：890 K

摘要

The electronic and structural properties of the Ge/GeO₂ interface are addressed through a density functional simulation scheme which includes the use of hybrid functionals for achieving accurate band gaps, band offsets and defect levels. The present work discusses the germanium dangling bond levels, the thermodynamics of GeO_x, the stability of the oxygen vacancy across Ge/HfO₂ interfaces, the atomic structure of GeO_x, electron and hole trapping in GeO_x, and the band alignment at the Ge/GeO₂ interface.