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

Int J Mol Sci. 2011;12(5):3162-9. doi: 10.3390/ijms12053162. Epub 2011 May 13.


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.

Keywords: ZnSb; electronic structure; first-principles; n-type.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antimony / chemistry*
  • Models, Chemical
  • Semiconductors
  • Tellurium / chemistry*
  • Thermal Conductivity
  • Zinc Compounds / chemistry*


  • Zinc Compounds
  • Antimony
  • Tellurium