A DFT study of structural and electronic properties of Zn1-xSbxTe with x = (0.25,0.50,0.75)

被引：2
|
作者：
Diwaker [1 ,2 ]
Kumar, Ashwani [1 ]
机构：
[1] Indian Inst Technol, Sch Basic Sci, Mandi 175005, Himachal Prades, India
[2] Lovely Profess Univ, Sch Chem Eng & Phys Sci, Jalandhar Delhi GT Rd,Natl Highway 1, Phagwara 144411, Punjab, India
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2017年 / 31卷 / 01期
关键词：
ZnTe; electronic structure; GGA; PBE; THERMOELECTRIC PROPERTIES;
D O I：
10.1142/S0217979216502490
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
In the present work, we report the structural and the electronic properties of the alloy Zn1-xSbxTe with x = (0.25%, 0.50% and 0.75%). Ab initio calculations are based upon the density functional theory with generalized gradient approximation and Perdew Burke Ernzerhof (PBE) exchange correlation functional. In our calculations, we found that antimony (Sb) doping in zinc telluride (ZnTe) system introduces some bands which mainly originate from s- and p-states of Te and Sb atom and are primarily responsible for n-type and p-type conductivity.
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页数：9
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