Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

被引:15
作者
Koerner, Wolfgang [1 ]
Urban, Daniel F. [1 ]
Ramo, David Munoz [2 ]
Bristowe, Paul D. [2 ]
Elsaesser, Christian [1 ,3 ]
机构
[1] Fraunhofer Inst Mech Mat IWM, D-79108 Freiburg, Germany
[2] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB3 0FS, England
[3] Karlsruhe Inst Technol, Inst Appl Mat, D-76131 Karlsruhe, Germany
基金
英国工程与自然科学研究理事会;
关键词
ELECTRONIC-STRUCTURE; SEMICONDUCTOR A-INGAZNO4-X; SELF-INTERACTION; PSEUDOPOTENTIALS; 4D-TRANSITION; PARAMETERS; EFFICIENT;
D O I
10.1103/PhysRevB.90.195142
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present a density-functional-theory analysis of crystalline and amorphous Zn- and Sn-based oxide systems which focuses on the electronic defect states within the band gap. A comparison of these electronic levels reveals that the hybrid functionals PBE0, HSE06, or B3LYP agree with a self-interaction corrected (SIC) local-density-approximation functional on occupied defect levels when similar treatments of the self-interaction are considered. However, for unoccupied levels, the hybrid functionals and the SIC approach lead to very different predictions. We show that a prerequisite for the determination of the energetic position of subgap states in these oxides is that a functional needs to predict correctly the electronic band structure over a wide energy range and not just close to the band gap. We conclude that for accurate defect levels, an adequate treatment of the self-interaction problem is required especially in the presence of nearby metal-metal interactions.
引用
收藏
页数:8
相关论文
共 48 条