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Structural stability and vibrational properties of hydrogen complexes in silicon

Eunja Kim, K H Lee, H J Lee and Young Hee Lee

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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.


PACS

61.43.Dq Amorphous semiconductors, metals, and alloys

63.50.-x Vibrational states in disordered systems

Subjects

Semiconductors

Condensed matter: structural, mechanical & thermal

Dates

Issue 30 (27 July 1992)



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