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.
Original language | English |
---|---|
Pages (from-to) | 2830-2832 |
Number of pages | 3 |
Journal | Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers |
Volume | 40 |
Issue number | 4 B |
DOIs | |
Publication status | Published - 2001 Apr |
Externally published | Yes |
Keywords
- DFT calculation
- Diamond surface
- Semi-empirical molecular orbital calculation x
- Sulfur doping
ASJC Scopus subject areas
- Engineering(all)
- Physics and Astronomy(all)