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

Abstract

Boron acceptors in diamond can be passivated with hydrogen, forming ${\mathrm{B}}_{s}\text{--}\mathrm{H}$ pairs. Thermally, these pairs dissociate with an activation energy of $2.5\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$, but under an electron beam, near complete reactivation of previously passivated acceptors can be achieved at $100\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. We present the results of density functional simulations examining the effect of the addition of minority carriers to ${\mathrm{B}}_{s}\text{--}\mathrm{H}$ pairs and show that electronic excitation and negative charging significantly lower the barrier to dissociation.