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Cation-site intrinsic defects in Zn-doped CdTe

Lookup NU author(s): Dr Alexandra Carvalho, Professor Patrick Briddon

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Abstract

The properties of the cation vacancy and the Te antisite, two dominant defects in CdTe and Cd1-x Znx Te alloys grown in Te-rich conditions, are examined using first-principles calculations. First, the structure, electronic levels, and migration paths of VCd and TeCd in CdTe are studied in detail. Additionally, we analyze the evolution of the stability and electronic properties in Cd1-x Znx Te alloys, taking into account both the role of alloying in the position of the ionization levels and its effects on the equilibrium concentration of those two defects. It is shown that the formation of cation vacancies becomes progressively more favorable as x increases, whereas Te antisites become less stable, backing the trend towards p -type conductivity in dilute Cd1-x Znx Te. © 2010 The American Physical Society.

Publication metadata

Author(s): Carvalho A, Tagantsev A, Öberg S, Briddon P, Setter N

Publication type: Article

Publication status: Published

Journal: Physical Review B: Condensed Matter and Materials Physics

Year: 2010

Volume: 81

Issue: 7

Print publication date: 26/02/2010

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.81.075215

DOI: 10.1103/PhysRevB.81.075215

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