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Microscopic theory of the average band gap of semiconductors
Author(s) -
Van Doren V. E.,
Van Camp P. E.,
Devreese J. T.
Publication year - 1980
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.560180235
Subject(s) - pseudopotential , semiconductor , polarizability , band gap , semimetal , valence band , conduction band , condensed matter physics , polar , chemistry , materials science , physics , quantum mechanics , electron , molecule
In Phillips' spectroscopic theory of semiconductors, the covalency and ionicity are derived empirically from the average band gap between the highest valence and lowest conduction bands. In this paper an explicit expression for the average band gap is derived based on a continued fraction representation of the polarizability matrix. Results of a calculation for six covalent and polar semiconductors, using the pseudopotential model, are presented and compare favorably with experimental values.