Quantum Chemical Calculations of Sulfur Doping Reactions in Diamond CVD

Authors:
  • HZHui Zhou
    Hui Zhou
  • YYYasuto Yokoi
    Yasuto Yokoi
  • HTHiroyuki Tamura
    Hiroyuki Tamura
  • STSeiichi Takami
    Seiichi Takami
  • MKMomoji Kubo
    Momoji Kubo
  • AMAkira Miyamoto
    Akira Miyamoto
  • MNMikka N.-Gamo
    Mikka N.-Gamo
  • TAToshihiro Ando
    Toshihiro Ando
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Abstract
Recently, n-type semiconducting diamond was successfully obtained by sulfur doping using CH4/H2S/H2 plasma chemical vapor deposition (CVD). It was reported that the crystal quality too was improved by the sulfur doping. In this study, the equilibrium geometry and the band structure of S- and O-doped diamond have been investigated using density function theory (DFT) calculations. Moreover, the sulfur incorporation mechanisms have been investigated by the semi-empirical molecular orbital (MO) calculations. Our calculations revealed that the sulfur atoms are spontaneously incorporated into the diamond (100) surface, while the incorporation of the oxygen atoms is unfavorable.