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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.

Show MeSH
Band structure of (a) Zn64Sb62Te2 (model S1); (b) Zn64Sb61Te3 (model S2) and (c) Zn64Sb60Te4 (model S3).
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f3-ijms-12-03162: Band structure of (a) Zn64Sb62Te2 (model S1); (b) Zn64Sb61Te3 (model S2) and (c) Zn64Sb60Te4 (model S3).

Mentions: To gain insight into the electronic properties of ZnSb solution after Te doping, we first present band structures for the three models in Figure 3. One feature in common is that there does not appear to be a gap state in any case, which indicates that ZnSb remains its semiconducting nature after doping Te. It is noteworthy that some new bands appear around the Femi level (EF) for different cases. In the cases of S1 and S2 (Figure 3a,b), the CB are remarkably reduced in the band-gap region, and some new donor-like levels appear near the EF, which can contribute to the n-type conductor, while in S3 case (Figure 3c), some acceptor-like levels appear near the top of VB, which may induce the p-type conductive for ZnSb. These indicate that the different doping concentration in ZnSb will lead to the conductivity transfer between p-type and n-type.


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)

Band structure 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

f3-ijms-12-03162: Band structure of (a) Zn64Sb62Te2 (model S1); (b) Zn64Sb61Te3 (model S2) and (c) Zn64Sb60Te4 (model S3).
Mentions: To gain insight into the electronic properties of ZnSb solution after Te doping, we first present band structures for the three models in Figure 3. One feature in common is that there does not appear to be a gap state in any case, which indicates that ZnSb remains its semiconducting nature after doping Te. It is noteworthy that some new bands appear around the Femi level (EF) for different cases. In the cases of S1 and S2 (Figure 3a,b), the CB are remarkably reduced in the band-gap region, and some new donor-like levels appear near the EF, which can contribute to the n-type conductor, while in S3 case (Figure 3c), some acceptor-like levels appear near the top of VB, which may induce the p-type conductive for ZnSb. These indicate that the different doping concentration in ZnSb will lead to the conductivity transfer between p-type and n-type.

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