Zhao Jian-Hua, Han Er-Jing, Liu Tian-Mo, Zeng Wen
College of Materials Science and Engineering, Chongqing University, Chongqing 400030, China; E-Mails:
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.
通过第一性原理计算研究了碲掺杂的ZnSb体系的电子性质。我们重点关注Zn(64)Sb(64 -)(x)Te(x)体系（x = 0、2、3、4），其对应于0、1.56at%、2.34at%和3.12at%的碲掺杂浓度。我们证实碲的掺杂量会改变ZnSb的导电类型。在x = 2和3的情况下，我们发现ZnSb中的碲元素引入了一些源自碲s和p轨道的能带以及导带底部的一个施主能级，这导致了ZnSb的n型导电性。基于这些关于电子结构和导电机制的发现，我们预测1.56at%和2.34at%等碲掺杂量可被视为用作施主掺杂剂的合适候选者。
