T. Nishimatsu et al., Theoretical study of hydrogen-related complexes in diamond for low-resistive n-type diamond semiconductor, PHYSICA B, 302, 2001, pp. 149-154
We performed local density approximation based ab initio calculations for i
solated substitutional impurity (nitrogen, phosphorus, and sulfur), hydroge
n at various sites, and hydrogen-related complexes (phosphorus-hydrogen and
sulfur-hydrogen) in diamond. Atomic and electronic structures of these poi
nt defects are determined. Vibrational frequencies and cohesive energy of t
he hydrogen-related complexes are estimated. From the knowledge that we obt
ained 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.