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Electronic and structural properties of N and N 2 in type‐IV semiconductors
Author(s) -
Fazzio A.,
Da Cunha C. R. Martins,
Canuto S.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440859
Subject(s) - hyperfine structure , impurity , symmetry (geometry) , ab initio , isotropy , semiconductor , cluster (spacecraft) , chemistry , electronic structure , ionization , atomic physics , crystallography , condensed matter physics , molecular physics , physics , computational chemistry , quantum mechanics , ion , geometry , mathematics , organic chemistry , computer science , programming language
The electronic and structural properties of the single N and the pair N 2 complex substitutional impurity systems in type‐IV semiconductors (C, Si, and Ge) are investigated through an ab initio LCAO cluster model. We find that the stable position for N atoms (N and N 2 ) is off center with dislocation in a 〈111〉 direction to form sp 2 bonds with the host atoms. Particularly for ionized complex N 2 +there is a symmetry break lowering the point group symmetry of the system from D 3d to C 3v . We present also the results for hyperfine interactions over the impurity and its nearest neighbor which for isotropic terms are in fair agreement with the experiment. © 1992 John Wiley & Sons, Inc.