A Hydrogen – Vacancy Defect In Single-Crystal Silicon

Abstract

Results of a theoretical study of the interaction of interstitial molecular hydrogen with vacancies and the effect of generated defects on the structural and energy characteristics of the H₂–Si system are considered. Within the framework of a 5D model it has been demonstrated that the decrease of system symmetry under transition to the crystal defect structure and the increase of the rotational barrier due to the strong interaction of the molecule with a vacancy lead to the significant restructuring of H₂ energy spectrum. However, when the molecule is stable its rotational degrees of freedom remain active and H₂ low-lying energy levels correspond to the definite values of the angular momentum.