1. Home page
  2. Search

Atomic structure and electronic properties of hydrogenated X (=C, Si, Ge, and Sn) doped TiO2: A theoretical perspective

This item is provided by the institution :
National Hellenic Research Foundation (NHRF)   

Repository :
Helios - Repository of the National Hellenic Research Foundation (NHRF)  | repositories EKT   

see the original item page
in the repository's web site and access all digital files if the item*



Atomic structure and electronic properties of hydrogenated X (=C, Si, Ge, and Sn) doped TiO2: A theoretical perspective
Davazoglou, Dimitris
Chroneos, Alexander
Filippatos, Petros-Panagis
Vasilopoulou, Maria
Kelaidis, Nikolaos
Άρθρο σε επιστημονικό περιοδικό
2020
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.
Φυσική και θεωρητική χημεία (EL)
Χημεία (Γενικά) (EL)
Physical and theoretical chemistry (EN)
Chemistry (General) (EN)
Energy (EN)
Titanium dioxide (TiO2) (EN)
Metals (EN)
Electron (EN)
Hydrogenated X (EN)
Hydrogenation (EN)
English
American Institute of Physics
AIP Advances
Copyright © 2020 by the authors
https://creativecommons.org/licenses/by/4.0/deed.el
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)