AB-INITIO STUDY OF SUBSTITUTIONAL BORON AND THE BORON-HYDROGEN COMPLEX IN DIAMOND

Local-density-functional theory is used to determine the structure of minimum energy of a substitutional boron atom in diamond and a hydrogen atom bonded to that point defect. It is found that the substitutional boron is an on-site impurity with a vibrational frequency of 1288 cm-1. It is also found that the hydrogen atom takes up a position in a [100] direction relative to the boron atom. This is in contrast to the structure of similar acceptor-hydrogen complexes in silicon and other tetrahedrally bonded semiconductors. The vibrational frequency associated with the stretching mode of the boron-hydrogen bond is caculated to be between 2540 cm-1 and 2655 cm-1.