title: First principles study on the electronic properties of Zn(64)Sb(64-x)Te(x) solid solution (x = 0, 2, 3, 4).
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.
authors.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.).
authors.forename: Jian-Hua
authors.initials: JH
authors.lastname: Zhao
authors.forename: Er-Jing
authors.initials: EJ
authors.lastname: Han
authors.forename: Tian-Mo
authors.initials: TM
authors.lastname: Liu
authors.forename: Wen
authors.initials: W
authors.lastname: Zeng
mesh_terms: D000965:Antimony / Q000737:chemistry*; D008956:Models, Chemical; D012666:Semiconductors; D013691:Tellurium / Q000737:chemistry*; D013814:Thermal Conductivity; D017967:Zinc Compounds / Q000737:chemistry*
chemical_list: D017967:Zinc Compounds; D000965:Antimony; D013691:Tellurium