Abstract
We investigated the fundamentals of the effect of C addition on Na flux GaN growth by first-principles calculation. We simulated C-added Na–Ga melts using molecular dynamics (MD) simulations to examine the local melt structure around a N atom. We also calculated C–N bond energy using constrained MD simulations. Results show that a N atom bonded to a C atom and there were no Ga atoms around the N atom because C–N bond energy was larger than Ga–N bond energy. This is the reason for the suppression of heterogeneous nucleation by C addition. It was also found that the C–N bond energy was affected by surrounding Ga atoms and that the C–N atomic distance increased with the Ga coordination number around the N atom.
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