Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals

被引：226

作者：

Clark, S. J. ^{[1
]}

Robertson, J. ^{[2
]}

Lany, S. ^{[3
]}

Zunger, A. ^{[3
]}

机构：

[1] Univ Durham, Dept Phys, Durham, England

[2] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England

[3] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 11期

基金：

英国工程与自然科学研究理事会;

关键词：

BAND-STRUCTURE;

D O I：

10.1103/PhysRevB.81.115311

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The formation energies of intrinsic defects in ZnO are calculated by a family of screened exchange and hybrid density functionals, which include different fractions of Fock exchange and range separation in the hybrids. All functionals improve on local-density methods and agree remarkably well for formation energies of neutral vacancies but show significant variations for the energy of charge transition levels in the gap. This result highlights that a correct prediction of the band gap by a functional does not guarantee a high accuracy for the defect levels. Hybrid functionals obtain the correct localization of trapped hole states at the Zn vacancy.

引用

页数：5

共 39 条

[1] Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO [J].