Abstract
The structural stability and vibrational properties of various hydrogen complexes in silicon are investigated using a total energy minimization scheme combined with the empirical tight binding method. The trends of hydrogen-induced relaxations of various complexes are basically in good agreement with the first-principles calculation. The vibrational properties of hydrogen complexes are re-evaluated in this calculational scheme. The authors show that their calculated vibrational frequencies for metastable diatomic complexes are in a range of experimental values observed from various samples. Hence the model can be applied for further dynamical study of light-induced degradation in hydrogenated amorphous silicon.
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