N-type lithium-nitrogen codoping in diamond from first principles

This paper analyzes the formation energy and electronic structure of Li-N co-doped diamond by the method of the first-principles density-functional theory (DFT). We found that the Li-N co-doped diamond shows the shallow donor level mainly contributed by the N-2s states and N-2p states for the first time. Meanwhile, the doping efficiency of Li in diamond can be improved by the introduction of N atom. As a result, the n-type doping of diamond with practical dopants becomes possible.