Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications. (February 2016)

• Record Type: Journal Article
• Authors: Lisovski, Oleg; Chesnokov, Andrei; Piskunov, Sergei; Bocharov, Dmitry; Zhukovskii, Yuri F.; Wessel, Michael; Spohr, Eckhard
• Is Part Of: Materials science in semiconductor processing. Volume 42:Part 1(2016:Feb.)
• Page Start: 138
• Page End: 141
• Publication Date: 2016-02
• Subjects: TiO2 nanotube -- Atomic structure -- Electronic structure -- Hybrid HF-DFT B3LYP calculations; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2015.09.003
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: 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.