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First principles study on the electronic properties of Zn(64)Sb(64-x)Te(x) solid solution (x = 0, 2, 3, 4).

Zhao JH, Han EJ, Liu TM, Zeng W - Int J Mol Sci (2011)

Bottom Line: We focus on the Zn(64)Sb(64-) (x)Te(x) systems (x = 0, 2, 3, 4), which respond to the 0, 1.56at%, 2.34at% and 3.12at% of Te doping concentration.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.

View Article: PubMed Central - PubMed

Affiliation: College of Materials Science and Engineering, Chongqing University, Chongqing 400030, China; E-Mails: erjing_4630@yahoo.com.cn (E.-J.H.); tmliu@cqu.edu.cn (T.-M.L.); zeng_wen1982@yaoo.com.cn (W.Z.).

ABSTRACT
The electronic properties of Te doped-ZnSb systems are investigated by first-principles calculations. We focus on the Zn(64)Sb(64-) (x)Te(x) 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.

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Total and partial densities of states of (a) Zn64Sb62Te2 (model S1); (b) Zn64Sb61Te3 (model S2) and (c) Zn64Sb60Te4 (model S3).
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f4-ijms-12-03162: Total and partial densities of states of (a) Zn64Sb62Te2 (model S1); (b) Zn64Sb61Te3 (model S2) and (c) Zn64Sb60Te4 (model S3).

Mentions: As illustrated in Figure 4, we see that they share some features: No surface states appear between the band gaps, the VB can generally be divided into two regions, the lower VB within −11 eV to −5.6 eV, and the upper VB within −5.4 eV to 0. The lower VB is mainly contributed by Zn d states, as compared to DOS of ZnSb (Figure 2b), lower VB change is somewhat slight, which means Te influences slightly the lower VB of ZnSb.


First principles study on the electronic properties of Zn(64)Sb(64-x)Te(x) solid solution (x = 0, 2, 3, 4).

Zhao JH, Han EJ, Liu TM, Zeng W - Int J Mol Sci (2011)

Total and partial densities of states of (a) Zn64Sb62Te2 (model S1); (b) Zn64Sb61Te3 (model S2) and (c) Zn64Sb60Te4 (model S3).
© Copyright Policy - open-access
Related In: Results  -  Collection

License 1 - License 2
Show All Figures
getmorefigures.php?uid=PMC3116182&req=5

f4-ijms-12-03162: Total and partial densities of states of (a) Zn64Sb62Te2 (model S1); (b) Zn64Sb61Te3 (model S2) and (c) Zn64Sb60Te4 (model S3).
Mentions: As illustrated in Figure 4, we see that they share some features: No surface states appear between the band gaps, the VB can generally be divided into two regions, the lower VB within −11 eV to −5.6 eV, and the upper VB within −5.4 eV to 0. The lower VB is mainly contributed by Zn d states, as compared to DOS of ZnSb (Figure 2b), lower VB change is somewhat slight, which means Te influences slightly the lower VB of ZnSb.

Bottom Line: We focus on the Zn(64)Sb(64-) (x)Te(x) systems (x = 0, 2, 3, 4), which respond to the 0, 1.56at%, 2.34at% and 3.12at% of Te doping concentration.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.

View Article: PubMed Central - PubMed

Affiliation: College of Materials Science and Engineering, Chongqing University, Chongqing 400030, China; E-Mails: erjing_4630@yahoo.com.cn (E.-J.H.); tmliu@cqu.edu.cn (T.-M.L.); zeng_wen1982@yaoo.com.cn (W.Z.).

ABSTRACT
The electronic properties of Te doped-ZnSb systems are investigated by first-principles calculations. We focus on the Zn(64)Sb(64-) (x)Te(x) 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.

Show MeSH