VACANCY-H AND ACCEPTOR-H COMPLEXES IN INP

It has been suggested that iron in InP is compensated by a donor, rela ted to the 2316 cm(-1) local vibrational mode and previously assigned to the fully hydrogenated indium vacancy, VInH4 Using AIMPRO, an ab in itio local density functional cluster code, we find that VInH4 acts as a single shallow donor. It has a triplet vibrational mode at around t his value, consistent with this assignment. We also analyse the other hydrogenated vacancies VInHn, n = 1,3, and determine their structure, vibrational modes, and charge states. Substitutional group II impuriti es also act as accepters in InP, but can be passivated by hydrogen. We investigate the passivation of beryllium by hydrogen and find that th e hydrogen sits at a bond-centred site and is bonded to its phosphorus neighbour. Its calculated vibrational modes are in good agreement wit h experiment.