Donor-acceptor OXO bonds to N, P, As and Sb states of III-V semiconductors

As a model for a proposed phosphine oxide-type initial state in the oxidation of III-V semiconductors, we have examined the structure and bonding of the phosphine oxide-type bond in Cl₃Y = O where Y = N, P, As, ans Sb. We calculate an Y = O bond energy of 114 kcal for P = O, in reasonable agreement with experiment. 123 kcal/mol. The other calculated bond energies (kcal/mol) are 47 (N), 82 (As), and 63 (Sb). Based on these results, we conclude that such bonds should play an important role in phosphides and are likely to be important in arsenides but not in nitrides or antimonides.