Band gaps and defect levels in functional oxides

被引：155
作者：
Robertson, J [1 ]
Xiong, K
Clark, SJ
机构：
[1] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England
[2] Univ Durham, Dept Phys, Durham DH1 3LE, England
来源：
THIN SOLID FILMS | 2006年 / 496卷 / 01期
关键词：
band structure; oxides; vacancies;
D O I：
10.1016/j.tsf.2005.08.175
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Most ab-initio calculations of the electronic Structure Use the local density approximation, which gives good structural data but severely underestimates the band gaps of semiconductors and insulators. This paper presents calculations of the band Structures and oxygen vacancy levels of some important oxide semiconductors and insulators, using density functional methods which do give more accurate band gaps. The materials SnO2, Cu2O, SrCu2O2, CuAlO2, SrTiO3, HfO2, ZrO2, LaO3, ZrSiO4, and SiO2 are covered. (c) 2005 Elsevier B.V. All rights reserved.
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页码：1 / 7
页数：7
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