COMPLEX DONORS IN NITROGEN-DOPED DIAMOND

Abstract

Several Nitrogen (N)-hydrogen(H), N-dangling bond (DB) and N-single vacancy (V) complexes as the possible donor centers in diamond have been investigated using both supercell and cluster methods within the frame of density functional theory. We have found that the H—N—N—H complex exhibits shallower donor character than that of the N—H—N center discussed by Miyazaki et al.1 and it is one of the possible effective shallow donor centers in crystalline diamond. We conclude that the N—V related complex demonstrates a character of shallow donors and it should be one of the possible donor centers for the ultrananocrystalline diamond (UNCD) films, which are responsible for the n-type high conductivity of these films.