Ab initio valence band offsets between Si(100) and SiO2 from microscopic models

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

We theoretically investigate the valence band offsets (VBO's) between silicon and crystalline oxides. Using the local density functional approximation, we calculate valence band offsets using standard interface methods, idealized surface ionization potentials and partial density of states. Between silicon (100) and strained model oxides the VBO is 3.1 ± 0.3 eV. These results are ≈1.0 eV lower than experimentally derived values for silicon-amorphous oxide junctions. In contrast, valence band offsets between silicon (100) and a quartz are close to the experimental values. The implications of these results are discussed.

Original languageEnglish (US)
Article number155324
Pages (from-to)1553241-15532410
Number of pages13979170
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number15
StatePublished - Apr 1 2003

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Ab initio valence band offsets between Si(100) and SiO<sub>2</sub> from microscopic models'. Together they form a unique fingerprint.

  • Cite this