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.
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.
Original language | English |
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Article number | 115316 |
Pages (from-to) | 115316-1 to 115316-11 |
Number of pages | 11 |
Journal | AIP Advances |
Volume | 10 |
Issue number | 11 |
DOIs | |
Publication status | Published - 13 Nov 2020 |
Bibliographical note
© 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/).
ASJC Scopus subject areas
- Physics and Astronomy(all)