Long-Range Interaction between H and (B, P, As, Sb) Dopant Atoms in Silicon Crystals Investigated by First Principles Calculation

Abstract

The energy gain in Si crystal systems as a function of the distance between a hydrogen (H) atom and a boron (B), a phosphorus (P), an arsenic (As), an antimony (Sb) dopant atom was investigated using first principles calculation. The giving and taking of an electron between an H atom and a dopant atom was found to respectively result in a gain of about 0.98 eV (B), 0.67 eV (P), 0.66 eV (As), 0.74 eV (Sb), even when the atoms were fully separated and had no direct interactions. An ionized H atom in B-doped Si crystals always was found to exist at the bond-center site whether it was located near a B atom or not. H atoms in n-type Si crystals were found to be stable at tetrahedral sites except in the vicinity of a donor atom. In this vicinity, H atoms prefer to go into an anti-bonding site.