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Electronic Structure of Transition Metal Impurities in Zinc Sulphide
Author(s) -
Majewski J. A.
Publication year - 1981
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.2221080245
Subject(s) - impurity , scandium , transition metal , zinc , vanadium , acceptor , manganese , nickel , materials science , cobalt , crystal (programming language) , titanium , metal , band gap , inorganic chemistry , chemical physics , chemistry , crystallography , metallurgy , condensed matter physics , catalysis , biochemistry , physics , optoelectronics , organic chemistry , computer science , programming language
The Green's function method is used to calculate the electronic states associated with the following neutral substitutional transition‐metal impurities in zinc sulphide:scandium, titanium, vanadium, manganese, iron, cobalt, nickel. Clusters of 17 atoms in a tetrahedral configuration are used to simulate the bulk and the locally perturbed crystal. The results indicate that the impurities studied yield acceptor energy levels deep in the crystal fundamental band gap. The role played by the metal d states in the formation of the impurity centres is disscussed and compared with available experimental data.