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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
Received: 29 March 2011; in revised form: 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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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.

AMA Style

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). International Journal of Molecular Sciences. 2011; 12(5):3162-3169.

Chicago/Turabian Style

Zhao, Jian-Hua; Han, Er-Jing; Liu, Tian-Mo; Zeng, Wen. 2011. "First Principles Study on the Electronic Properties of Zn64Sb64−xTex Solid Solution (x = 0, 2, 3, 4)." Int. J. Mol. Sci. 12, no. 5: 3162-3169.



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