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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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Supercell model of (a) Zn64Sb64; (b) Zn64Sb62Te2-S1; (c) Zn64Sb61Te3-S2 and (d) Zn64Sb60Te4-S3.
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f1-ijms-12-03162: Supercell model of (a) Zn64Sb64; (b) Zn64Sb62Te2-S1; (c) Zn64Sb61Te3-S2 and (d) Zn64Sb60Te4-S3.

Mentions: It is well known that ZnSb belongs to the orthorhombic symmetry D2h space group P/bca [14]. Based on the optimized structure of perfect ZnSb, the supercell containing 128 atoms was established under periodic boundary conditions by repeating the unit cell 2 × 2 × 2 along the a, b, c directions as shown in Figure 1a. To investigate the doping effect, we doped different amounts of substitutional metallic atoms (Te) into the ZnSb from consideration of symmetry and confirmed that this doping method made the system the most energetically stable. We have constructed a total of three possible models, including Zn64Sb62Te2 (S1), Zn64Sb61Te3 (S2) and Zn64Sb60Te4 (S3), respectively, as illustrated in Figure 1b, c and d.


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)

Supercell model of (a) Zn64Sb64; (b) Zn64Sb62Te2-S1; (c) Zn64Sb61Te3-S2 and (d) Zn64Sb60Te4-S3.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f1-ijms-12-03162: Supercell model of (a) Zn64Sb64; (b) Zn64Sb62Te2-S1; (c) Zn64Sb61Te3-S2 and (d) Zn64Sb60Te4-S3.
Mentions: It is well known that ZnSb belongs to the orthorhombic symmetry D2h space group P/bca [14]. Based on the optimized structure of perfect ZnSb, the supercell containing 128 atoms was established under periodic boundary conditions by repeating the unit cell 2 × 2 × 2 along the a, b, c directions as shown in Figure 1a. To investigate the doping effect, we doped different amounts of substitutional metallic atoms (Te) into the ZnSb from consideration of symmetry and confirmed that this doping method made the system the most energetically stable. We have constructed a total of three possible models, including Zn64Sb62Te2 (S1), Zn64Sb61Te3 (S2) and Zn64Sb60Te4 (S3), respectively, as illustrated in Figure 1b, c and d.

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