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

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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

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Valence bands
Silicon
Oxides
valence
oxides
surface ionization
Quartz
Ionization potential
silicon
Amorphous silicon
silicon oxides
ionization potentials
amorphous silicon
quartz
Crystalline materials
approximation

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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Ab initio valence band offsets between Si(100) and SiO2 from microscopic models. / Tuttle, Blair Richard.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 15, 155324, 01.04.2003, p. 1553241-15532410.

Research output: Contribution to journalArticle

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