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• W2022758028 abstract "Abstract To clarify the electronic structure of semiconducting boron‐doped diamond, especially the two‐acceptor levels observed in the soft x‐ray absorption spectra in the C K region, the density of states (DOS) of a B‐doped diamond cluster model, BC 146 H 148 , were calculated using discrete variational (DV)‐Xα MO methods. The results were compared to the measured x‐ray spectra. In the calculations, the localized acceptor levels (lowest unoccupied molecular orbitals: (LUMOs)) appeared just above the highest occupied molecular orbitals (HOMOs) of the C atom that was directly bonded to the B atom, and the other C atoms that were bonded to the C atoms next to the B atom. However, a chemical shift of the LUMOs was not observed between the C atoms. On the other hand, a chemical shift of the occupied C 1s orbitals was observed between these C atoms. Therefore, it is concluded that the two‐acceptor levels in the C atoms result from the chemical shift of the inner C 1s orbitals due to the local structure differences between the C atoms in B‐doped diamond. Copyright © 2007 John Wiley & Sons, Ltd." @default.
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• W2022758028 date "2007-04-12" @default.
• W2022758028 modified "2023-09-25" @default.
• W2022758028 title "Two-acceptor levels in the band gap of boron-doped diamond semiconductors analyzed by soft x-ray absorption spectroscopy and DV–Xα calculations" @default.
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• W2022758028 doi "https://doi.org/10.1002/xrs.959" @default.
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