Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA plus U calculations

被引：27

作者：

Long, Run

English, Niall J. ^{[1
]}

机构：

[1] Univ Coll Dublin, SEC Strateg Res Cluster, Dublin 4, Ireland

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 498卷 / 4-6期

关键词：

TITANIUM-DIOXIDE; ION-IMPLANTATION; OXIDE; DEFECTS;

D O I：

10.1016/j.cplett.2010.09.006

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The energetic and electronic properties of F and/or Zr-doped anatase TiO2 are investigated by first-principles calculations. For F-doping, reduced Ti3+ ions are formed and Ti orbitals lie slightly below the conduction band, leading to band gap narrowing. For Zr-doping, Zr 4d orbitals reside well into the conduction band, with essentially no band gap change. For F/Zr-codoping, the electronic structure is similar to that for F-monodoping, where Ti3+ gap states are induced by both the oxygen vacancy and F dopant. The influence of oxygen vacancies indicates that interplay between dopants and oxygen vacancies is key for improvement of photocatalytic activity. The theoretical findings present a reasonable explanation of recent experimental results. (C) 2010 Elsevier B.V. All rights reserved.

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收藏

页码：338 / 344

页数：7

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