Local density approximation-based ab initio calculations were performed for isolated substituted (for N, P or S) impurity H at various sites, and for H-related complexes (P–H and S–H). The atomic and electronic structures of these point defects were determined. The vibrational frequencies and cohesive energy of the H-related complexes were estimated. On the basis of the results of the calculations, a co-doping method was proposed that permitted the fabrication of low-resistivity n-type diamond.

Theoretical Study of Hydrogen-Related Complexes in Diamond for Low-Resistive n-Type Diamond Semiconductor. T.Nishimatsu, H.Katayama-Yoshida, N.Orita: Physica B, 2001, 302-303, 149-54