Nitrogen and potentialn-type dopants in diamond

Potential n-type dopants in diamond are investigated via ab initio methods. The well-known distortions around the deep donor N are found to arise from the interaction of the N lone pair with a C dangling bond. P, Li, and Na are all shallow dopants, but their solubilities are muh too low for doping via in-diffusion. Li is a relatively fast diffuser, Na is stable up to moderate temperatures, while P should remain immobile even at high temperatures. Na, being an interstitial dopant, is particularly suitable for ion implantation, since there is no need to displace host atoms.