Hydrogen passivated defects in InP

Ab initio local density functional cluster calculations are carried out on hydrogen passivated Be and Zn acceptors and on a hydrogen-ion complex as well as the fully hydrogenated vacancy in InP. In each case, H preferentially bonds to P and the vibrational modes are in reasonable agreement with experiment. For the impurity complexes, the bond centered location for H is energetically preferable to the two possible anti-bonding sites that preserve C_3v symmetry. The P-H bond is much shorter, and hence stronger, than the impurity-H bond.