The properties of this wide-bandgap semiconductor were predicted by means of first-principles total energy calculations. Formation energies were estimated for all of the native point defects (in all relevant charge states) and the effects of relaxation energies and vibrational entropies were investigated. The results showed that the concentrations of native point defects were too low to cause compensation in stoichiometric material. In non-stoichiometric material, native point defects compensated both n-type and p-type material and deviations from stoichiometry could not explain why ZnSe could be doped in only one way.

D.B.Laks, C.G.Van de Walle, G.F.Neumark, P.E.Blöchl, S.T.Pantelides: Physical Review B, 1992, 45[19], 10965-78