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Int. J. Mol. Sci. 2011, 12(5), 3162-3169; doi:10.3390/ijms12053162
Article

First Principles Study on the Electronic Properties of Zn64Sb64−xTex Solid Solution (x = 0, 2, 3, 4)

1,2,* , 1,2
,
1,2
 and
1,2
1 College of Materials Science and Engineering, Chongqing University, Chongqing 400030, China 2 National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing 400030, China
* Author to whom correspondence should be addressed.
Received: 29 March 2011 / Revised: 25 April 2011 / Accepted: 4 May 2011 / Published: 13 May 2011
(This article belongs to the Special Issue Atoms in Molecules and in Nanostructures)
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Abstract

The electronic properties of Te doped-ZnSb systems are investigated by first-principles calculations. We focus on the Zn64Sb64−xTex systems (x = 0, 2, 3, 4), which respond to the 0, 1.56at%, 2.34at% and 3.12at% of Te doping concentration. We confirm that the amount of Te doping will change the conductivity type of ZnSb. In the cases of x = 2 and 3, we find that the Te element in ZnSb introduces some bands originating from Te s and p orbits and a donor energy level in the bottom of the conduction band, which induce the n-type conductivity of ZnSb. From these findings for the electronic structure and the conductivity mechanism, we predict that Te doping amounts such as 1.56at% and 2.34at% can be considered as suitable candidates for use as donor dopant.
Keywords: first-principles; ZnSb; electronic structure; n-type first-principles; ZnSb; electronic structure; n-type
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Zhao, J.-H.; Han, E.-J.; Liu, T.-M.; Zeng, W. First Principles Study on the Electronic Properties of Zn64Sb64−xTex Solid Solution (x = 0, 2, 3, 4). Int. J. Mol. Sci. 2011, 12, 3162-3169.

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