skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Two-acceptor levels in the band gap of boron-doped diamondsemiconductors analyzed by soft x-ray absorption spectroscopy and dv-xalpha calculations

Abstract

To clarify the electronic structure of semiconductingboron-doped diamond, especially the two-acceptor levels observed in thesoft x-ray absorption spectra in the C K region, the density of states(DOS) of a B-doped diamond cluster model, BC146H148, were calculatedusing discrete variational (DV)-X MO methods. The results were comparedto the measured x-ray spectra. In the calculations, the localizedacceptor levels (lowest unoccupied molecular orbitals: (LUMOs)) appearedjust above the highest occupied molecular orbitals (HOMOs) of the C atomthat was directly bonded to the B atom, and the other C atoms that werebonded to the C atoms next to the B atom. However, a chemical shift ofthe LUMOs was not observed between the C atoms. On the other hand, achemical shift of the occupied C 1s orbitals was observed between these Catoms. Therefore, it is concluded that the two-acceptor levels in the Catoms result from the chemical shift of the inner C 1s orbitals due tothe local structure differences between the C atoms in B-dopeddiamond.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
COLLABORATION - University of Hyogo,Japan
OSTI Identifier:
910236
Report Number(s):
LBNL-63040
TRN: US200723%%578
DOE Contract Number:
DE-AC02-05CH11231
Resource Type:
Journal Article
Resource Relation:
Journal Name: X-ray Spectrometry; Journal Volume: 36; Journal Issue: 3; Related Information: Journal Publication Date: May/June2007
Country of Publication:
United States
Language:
English
Subject:
36; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; ATOMS; CHEMICAL SHIFT; CLUSTER MODEL; DIAMONDS; ELECTRONIC STRUCTURE; X-RAY SPECTRA; boron-doped diamond, x-ray absorption spectroscopy advancedlight source als

Citation Formats

Muramatsu, Y., Takebe, T., Sawamura, A., Iihara, J., Nanba, A., Imai, T., Denlinger, J.D., and Perera, R.C.C. Two-acceptor levels in the band gap of boron-doped diamondsemiconductors analyzed by soft x-ray absorption spectroscopy and dv-xalpha calculations. United States: N. p., 2007. Web. doi:10.1002/xrs.959.
Muramatsu, Y., Takebe, T., Sawamura, A., Iihara, J., Nanba, A., Imai, T., Denlinger, J.D., & Perera, R.C.C. Two-acceptor levels in the band gap of boron-doped diamondsemiconductors analyzed by soft x-ray absorption spectroscopy and dv-xalpha calculations. United States. doi:10.1002/xrs.959.
Muramatsu, Y., Takebe, T., Sawamura, A., Iihara, J., Nanba, A., Imai, T., Denlinger, J.D., and Perera, R.C.C. Wed . "Two-acceptor levels in the band gap of boron-doped diamondsemiconductors analyzed by soft x-ray absorption spectroscopy and dv-xalpha calculations". United States. doi:10.1002/xrs.959.
@article{osti_910236,
title = {Two-acceptor levels in the band gap of boron-doped diamondsemiconductors analyzed by soft x-ray absorption spectroscopy and dv-xalpha calculations},
author = {Muramatsu, Y. and Takebe, T. and Sawamura, A. and Iihara, J. and Nanba, A. and Imai, T., Denlinger, J.D. and Perera, R.C.C.},
abstractNote = {To clarify the electronic structure of semiconductingboron-doped diamond, especially the two-acceptor levels observed in thesoft x-ray absorption spectra in the C K region, the density of states(DOS) of a B-doped diamond cluster model, BC146H148, were calculatedusing discrete variational (DV)-X MO methods. The results were comparedto the measured x-ray spectra. In the calculations, the localizedacceptor levels (lowest unoccupied molecular orbitals: (LUMOs)) appearedjust above the highest occupied molecular orbitals (HOMOs) of the C atomthat was directly bonded to the B atom, and the other C atoms that werebonded to the C atoms next to the B atom. However, a chemical shift ofthe LUMOs was not observed between the C atoms. On the other hand, achemical shift of the occupied C 1s orbitals was observed between these Catoms. Therefore, it is concluded that the two-acceptor levels in the Catoms result from the chemical shift of the inner C 1s orbitals due tothe local structure differences between the C atoms in B-dopeddiamond.},
doi = {10.1002/xrs.959},
journal = {X-ray Spectrometry},
number = 3,
volume = 36,
place = {United States},
year = {Wed Jan 10 00:00:00 EST 2007},
month = {Wed Jan 10 00:00:00 EST 2007}
}