Atomic structure and electronic properties of hydrogenated X (= C, Si, Ge and Sn) doped TiO2: a theoretical perspective
File(s)
Published version
Author(s)
Filippatos, Petros
Kelaidis, Dr N
Vasilopoulou, Maria
Davazoglou, D
Chroneos, Alexander
Type
Journal Article
Abstract
Titanium dioxide (TiO2) and especially its polymorph, anatase, are widely used transition-metal oxides for renewable energy applications such as photocatalytic and photovoltaic devices due to their chemical stability and their electrochemical and photocatalytic properties. However, the wide energy bandgap of anatase limits its photocatalytic ability and electron transport properties. Doping with appropriate elements is an established way to control and tune the optical and electronic properties of anatase such as conductivity, transparency, and bandgap. Metal doping can improve anatase’s properties as an electron transport layer, whereas non-metal (anion) doping is widely used to improve its photocatalytic activity. Herein, we investigate the effect of carbon group dopants in conjunction with hydrogenation of TiO2 by applying density functional theory. We find that hydrogenation has a positive impact on the structural and electronic properties of TiO2, thus making it an appropriate candidate for energy harvesting devices.
Date Issued
2020-11-01
Date Acceptance
2020-10-29
Citation
AIP Advances, 2020, 10 (11)
ISSN
2158-3226
Publisher
American Institute of Physics
Journal / Book Title
AIP Advances
Volume
10
Issue
11
Copyright Statement
©2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/)
License URL
Subjects
0205 Optical Physics
0206 Quantum Physics
0906 Electrical and Electronic Engineering
Publication Status
Published
Article Number
ARTN 115316
Date Publish Online
2020-11-13