Abstract
In this study, we predict two kinds of stable structural models of B–S co-doped diamond through molecular dynamic simulations and geometrical optimization by density functional theory. The bond lengths and electron distribution near the dopants are similar with those of substitutional S in diamond with C3v symmetry. The B–S co-doped diamond shows the deep donor level, which is mainly contributed by the dopants and adjacent C atoms. Furthermore, the structures show the localized electron distribution near the dopants from the lone-pair electron around S atom.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
