Theory of H− in SiO2

We present an ab initio molecular orbital study of H in SiO2 with special emphasis on H−. We have calculated equilibrium geometries, vibrational spectra, binding energies and electrical levels. For the electrical levels, we have included long-range polarization effects in three approximations. We compare our results to those of Yokozawa and Miyamoto and others. We find that H0 is unstable in SiO2. However, we find that, rather than disproportionate, it prefers to dimerize. We also predict that H0 is a deep electron trap. Finally, we find that long-range polarization effects are crucially important for obtaining even qualitatively correct values for electrical levels.