First principles prediction of the gas-phase precursors for AlN sublimation growth

Using a new, parameter-free first principles strategy for modeling sublimation growth, we show that while Al and N-2 dominate gas concentrations in AlN sublimation growth chambers under typical growth conditions, N-2 is undersaturated with respect to the crystal and therefore cannot be a growth precursor. Instead, our calculations predict that the nitrogen-containing precursors are AlnN (n=2,3,4), in stark contrast to assumptions used in all previous modeling studies of this system.