Hydrogen passivated defects in InP

CP Ewels, S Öberg, PR Briddon, JP Goss, R Jones, SJ Breuer, R Darwich and B Pajot
Solid State Communications

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 C3v symmetry. The P-H bond is much shorter, and hence stronger, than the impurity-H bond.

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