THE NATURE OF THE HYDROGEN BORON COMPLEX IN CRYSTALLINE SI

We have used the complete neglect of differential overlap (CNDO) method to investigate the motion of the H atom within the Si lattice in the presence of a B impurity. Our results seem to indicate that the H atom moves in a low-energy channel in the vicinity of the B atom located at a substitutional site. However, the most stable configuration of this H-B system results when the H atom lodges itself near the bond-centred site of a Si-B bond (BM site). The B atom is displaced towards the plane of the other three neighbouring Si atoms and this displacement is calculated to be 0.28 angstrom, which agrees very well with the experimental value of 0.28 +/- 0.03 angstrom.