Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications

被引：18

作者：

Lisovski, Oleg ^{[1
]}

Chesnokov, Andrei ^{[1
]}

Piskunov, Sergei ^{[1
]}

Bocharov, Dmitry ^{[1
,2
]}

Zhukovskii, Yuri F. ^{[1
]}

Wessel, Michael ^{[3
]}

Spohr, Eckhard ^{[3
]}

机构：

[1] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

[2] Paul Scherrer Inst, CH-5232 Villigen, Switzerland

[3] Univ Duisburg Essen, Dept Theoret Chem, D-45141 Essen, Germany

来源：

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2016年 / 42卷

关键词：

TiO2; nanotube; Atomic structure; Electronic structure; Hybrid HF-DFT B3LYP calculations;

D O I：

10.1016/j.mssp.2015.09.003

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

TiO2 (titania) is one of the promising materials for photocatalytic applications. In this paper we report on recently obtained theoretical results for N and S doped, as well as N+S co-doped 6-layer (101) anatase nanotube (NT). First principles calculations in our study have been performed using a modified B3LYP hybrid exchange-correlation functional within density functional theory (DFT). Here we discuss the energy of defect formation mechanism and electronic band structure for nanotubes under study. We also report on influence of dopant concentration on the NT's band structure and discuss the defect-defect interactions. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：138 / 141

页数：4

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