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Ab initio Studies of Electronic Structure of Defects in PbTe

Published online by Cambridge University Press:  01 February 2011

Salameh Ahmad ,
Daniel Bilc ,
S.D. Mahanti  and
M.G. Kanatzidis
Salameh Ahmad
Affiliation:
Department of Physics and Astronomy
Daniel Bilc
Affiliation:
Department of Physics and Astronomy
S.D. Mahanti
Affiliation:
Department of Physics and Astronomy
M.G. Kanatzidis
Affiliation:
Department of Chemistry Michigan State University, East Lansing, MI 48824
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Abstract

Ab initio electronics structure calculations have been carried out in a series of RPb2n-1Te2n, n=16, compounds to understand the nature of “defect” states introduced by R where R = vacancy, monovalent Na, K, Rb, Cs, Ag atoms and divalent Cd atoms. We find that the density of states (DOS) near the top of the valence band and the bottom of the conduction band get significantly modified. The Na atom seems to perturb this region least (ideal acceptor in PbTe) and the other monovalent atoms enhance the DOS near the top of the valence band. Cd is an interesting case, since it introduces a strong resonance state near the bottom of the conduction band.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 864: Symposium E – Semiconductor Defect Engineering-Materials, Synthesis Structures and Devices , 2005 , E9.23
Copyright
Copyright © Materials Research Society 2005

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