Theoretical study of hydrogen-related complexes in diamond for low-resistive n-type diamond semiconductor

We performed local density approximation based ab initio calculations for isolated substitutional impurity (nitrogen, phosphorus, and sulfur), hydrogen at various sites, and hydrogen-related complexes (phosphorus-hydrogen and sulfur-hydrogen) in diamond. Atomic and electronic structures of these point defects are determined. Vibrational frequencies and cohesive energy of the hydrogen-related complexes are estimated. From the knowledge that we obtained with our ab initio calculations, we propose the co-doping method that enable the fabrication of low-resistive n-type diamond. (C) 2001 Elsevier Science B.V. All rights reserved.