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Vibrational and Electronic Structure of Hydrogen‐Related Defects in Silicon Calculated by the Extended Hückel Theory
Author(s) -
Singh Vijay A.,
Weigel C.,
Corbett J. W.,
Roth L. M.
Publication year - 1977
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220810227
Subject(s) - silicon , vacancy defect , dangling bond , hydrogen , impurity , materials science , atomic physics , interstitial defect , hückel method , valence (chemistry) , crystallography , molecular vibration , tetrahedron , molecular physics , chemistry , doping , molecular orbital , physics , molecule , organic chemistry , optoelectronics , metallurgy
Extended Hückel theory calculations are carried out for interstitial hydrogen atoms in silicon model crystals without and with vacancies. The energetically stable positions for the hydrogens appear to be the tetrahedral interstitial site in crystals without vacancies; in the case of vacancies the hydrogens favor positions in the dangling bonds of the vacancies 0.35 bond lengths away from the vacancy nearest neighbors. The vibrational frequencies for all defect types considered are in very close agreement with infrared bands observed after proton irradiation of silicon. The frequencies increase with the number of hydrogens in a vacancy. The hydrogen‐related impurity levels are very close to the valence band edge, both above or below.