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Comparison of an Extended Interstitial with a Split Interstitial in Silicon
Author(s) -
Wesser K.,
Sahu S. N.,
Karins J. P.,
Corbett J. W.
Publication year - 1984
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.2221260119
Subject(s) - silicon , van der waals force , molecule , computational chemistry , chemical physics , molecular physics , materials science , molecular orbital , bending , band gap , chemistry , atomic physics , physics , composite material , organic chemistry , optoelectronics
Molecular mechanics (MM) is a computer program used in organic chemistry to model the interactions of atoms in a molecule and thereby determine its configuration. The program models the interactions between atoms using two‐body potentials, bond‐bending and bond‐twisting force constants, and van der Waals interactions. In this paper MM is applied to silicon for the first time and used to study defect structures in crystalline silicon. In particular, the Jackson model and the <100> split interstitial are treated and configurations obtained. The resultant structures are then used for molecular orbital calculations using extended Hückel theory (EHT), to give oneelectron energy levels in the band gap. It is found that the Jackson interstitial has a high formation energy which does not favor this defect as a high temperature defect in silicon.