_{64}Sb

_{64−}

_{x}

_{x}

^{1}

^{2}

^{*}

^{1}

^{2}

^{1}

^{2}

^{1}

^{2}

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The electronic properties of Te doped-ZnSb systems are investigated by first-principles calculations. We focus on the Zn_{64}Sb_{64−}_{x}_{x}

ZnSb is one of the stable compounds used in intermediate temperatures, and has attracted a lot of interest as a thermoelectric material due to its low thermal conductivity [

However, the current understanding of the doping effect on the ZnSb is based mainly on experimental studies via a trial-and-error design [

In this work, we investigate atomic and electronic structures of the Zn_{64}Sb_{64−}_{x}_{x}_{64}Sb_{64}, Zn_{64}Sb_{62}Te_{2}, Zn_{64}Sb_{61}Te_{3} and Zn_{64}Sb_{60}Te_{4}, which represent the doing amount of Te as 0, 1.56at%, 2.34at% and 3.12at% respectively. The main objective of this study is to understand the doping effect on the electronic structure of ZnSb from first principles calculations and provide insight into how to find a proper doping concentration, which makes the ZnSb exhibit special electronic properties.

It is well known that ZnSb belongs to the orthorhombic symmetry D2h space group P/bca [_{64}Sb_{62}Te_{2} (S1), Zn_{64}Sb_{61}Te_{3} (S2) and Zn_{64}Sb_{60}Te_{4} (S3), respectively, as illustrated in

We performed the first-principles calculations using the VASP code within the density functional theory (DFT) framework [^{6}3d^{10}4s^{2}), Sb (5s^{2}5p^{3}), Te (5s^{2}5p^{4}).

Firstly, the pure ZnSb system is studied for comparison. The supercell mentioned above has been optimized and then the lattice parameters (a, b and c) of unit cell have been obtained, as shown in

As can be seen, the calculated lattice parameters are in good agreement with the experimental data [_{64}Sb_{62}Te_{2}, Zn_{64}Sb_{61}Te_{3} and Zn_{64}Sb_{60}Te_{4} structures, respectively. In the three cases, the structure relaxation shows the same tendency with each atom. A careful comparison of the displacement of each atom along the [001] direction with respect to the equivalent position, shows that the Te, Zn, and Sb atoms deform somewhat (the relaxation distant for each atom is less than 0.04 Å, 0.02 Å, 0.01 Å). It is indicated that the Te doping does not induce other structural modifications.

_{64}Sb_{64} cluster. A simple glance at

To gain insight into the electronic properties of ZnSb solution after Te doping, we first present band structures for the three models in _{F}_{F}

To further understand the behavior of the electronic structure for the ZnSb systems, the TDOS and PDOS of each atom have also been investigated.

As illustrated in

However, the electronic structure near the _{F}_{F}_{F}

These findings suggest that 1.56at% and 2.34at% are eminently suitable for donor dopant in the fabrication of

To conclude, the atomistic calculation on a Zn_{64}Sb_{64−}_{x}_{x}_{64}Sb_{61}Te_{2}and Zn_{64}Sb_{60}Te_{3} systems,

This work was supported in part by the Fundamental Research Funds for the Central Universities (CDJXS10131154) and a Distinguished PhD award from Ministry of Education of China. One of the author Wen Zeng thanks for the scholarship for international visit form the graduate school of Chongqing University (FX201006002)

_{4}Sb

_{4}

_{4}Sb

_{3}thin films prepared by magnetron sputtering

_{4}Sb

_{3}composition

_{13}Sb

_{10}: A structural and landau theoretical analysis of its phase transitions

_{4}Sb

_{3}or Zn

_{6−}

_{δ}

_{5}. Its composition, structure, stability, and polymorphs. structure and Stability of Zn

_{1−}

_{δ}

_{2}dope with metallic ions

_{1−}

_{x}

_{x}

Supercell model of (_{64}Sb_{64}; (_{64}Sb_{62}Te_{2}-S1; (_{64}Sb_{61}Te_{3}-S2 and (_{64}Sb_{60}Te_{4}-S3.

(_{64}Sb_{64}. The Fermi level (_{F}

Band structure of (_{64}Sb_{62}Te_{2} (model S1); (_{64}Sb_{61}Te_{3} (model S2) and (_{64}Sb_{60}Te_{4} (model S3).

Total and partial densities of states of (_{64}Sb_{62}Te_{2} (model S1); (_{64}Sb_{61}Te_{3} (model S2) and (_{64}Sb_{60}Te_{4} (model S3).

Theoretical results and experimental data of lattice parameters.

Calculation value in this study | 6.216 | 7.784 | 8.231 |

Experimental data [ |
6.220 | 7.742 | 8.120 |

Calculation value in reference [ |
6.214 | 7.857 | 8.304 |