Ab initio valence band offsets between Si(100) and (formula presented) 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 (formula presented) These results are (formula presented) lower than experimentally derived values for silicon-amorphous oxide junctions. In contrast, valence band offsets between silicon (100) and (formula presented) quartz are close to the experimental values. The implications of these results are discussed.

Original languageEnglish (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number15
DOIs
StatePublished - Apr 30 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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title = "Ab initio valence band offsets between Si(100) and (formula presented) from microscopic models",
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 (formula presented) These results are (formula presented) lower than experimentally derived values for silicon-amorphous oxide junctions. In contrast, valence band offsets between silicon (100) and (formula presented) quartz are close to the experimental values. The implications of these results are discussed.",
author = "Tuttle, {Blair Richard}",
year = "2003",
month = "4",
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doi = "10.1103/PhysRevB.67.155324",
language = "English (US)",
volume = "67",
journal = "Physical Review B-Condensed Matter",
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AU - Tuttle, Blair Richard

PY - 2003/4/30

Y1 - 2003/4/30

N2 - 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 (formula presented) These results are (formula presented) lower than experimentally derived values for silicon-amorphous oxide junctions. In contrast, valence band offsets between silicon (100) and (formula presented) quartz are close to the experimental values. The implications of these results are discussed.

AB - 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 (formula presented) These results are (formula presented) lower than experimentally derived values for silicon-amorphous oxide junctions. In contrast, valence band offsets between silicon (100) and (formula presented) quartz are close to the experimental values. The implications of these results are discussed.

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