Quantum chemical calculations of sulfur doping reactions in diamond CVD

Hui Zhou, Yasuto Yokoi, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Mikka N. Gamo, Toshihiro Ando

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2830-2832
Number of pages3
JournalJapanese Journal of Applied Physics
Issue number4 B
Publication statusPublished - 2001 Apr


  • DFT calculation
  • Diamond surface
  • Semi-empirical molecular orbital calculation x
  • Sulfur doping


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