Valence controls and codoping for low-resistivity n-type diamond by ab initio molecular-dynamics simulation

Based upon ab initio molecular dynamics simulation, we have proposed a new valence control method, "a codoping method" (doping n- and 23-type dopants at the same time), in order to fabricate a low-resistivity n-type diamond. We calculated the stable atomic configuration and electronic structure of the codoping of n-(nitrogen or phosphorus) and p-type (boron) dopants. We found that the codoping of nitrogen and boron is the best candidate to make the low-resistivity n-type diamond. We discuss the universality of codoping method for valence control in wide band gap semiconductors.