Vacancies in wurtzite GaN and AlN were studied using a computational method

which was based on the density functional theory (DFT) and takes into account the

errors arising from use of finite-sized super-cells and the DFT band gap

underestimation. Negatively charged N vacancies in GaN and AlN were found to

be stable, with formation energies similar to and higher than those of Ga and Al

vacancies in n-type material under Ga-and Al-rich growth conditions, respectively.

The localization and energies of the defect levels close to the computational

conduction band edge were considered in detail.

Vacancies in Wurtzite GaN and AlN. K.Laaksonen, M.G.Ganchenkova,

R.M.Nieminen: Journal of Physics - Condensed Matter, 2009, 21[1], 015803