The effects of sulfur and oxygen on the growth mechanisms of chemical vapor depositions (CVD) diamond (100) surfaces were investigated using density functional theory (DFT) calculations. The DFT calculations revealed that the S and O atoms are spontaneously inserted into the dimer bond on the diamond (100) surface. It was shown that the S atom is incorporated into the diamond lattice via the formation of 3- and 4- coordinated S on the surface.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry