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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)