Dissociation of B-H pairs in diamond as enhanced by electronic excitation and electron capture: Computational modeling

Boron acceptors in diamond can be passivated with hydrogen, forming B-H pairs. Thermally these pairs dissociate with an activation energy of 2.5 eV, but under an electron beam near complete reactivation of previously passivated acceptors can be achieved at 100 K. We present the results of density functional simulations examining the effect of the addition of minority carriers to B-H pairs, and show that electronic excitation and negative charging significantly lowers the barrier to dissociation.