Issue 50, 2021
From the journal:

RSC Advances

Sc/C codoping effect on the electronic and optical properties of the TiO2 (101) surface: a first-principles study

Dongxiang Li,ab   Ruiqin Li,b   Fanjin Zeng,ab   Shuyi Wang,c   Wanjun Yan,d   Mingsen Deng ORCID logo *ce  and  Shaohong Cai*e  

* Corresponding authors

a College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China
E-mail: deng@gznc.edu.cn, caish@mail.gufe.edu.cn

b College of Mathematics and Physics, Anshun University, Anshun 561000, China

c Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Education University, Guiyang 550018, China

d College of Electronic and Information Engineering, Anshun University, Anshun 561000, China

e School of Information, Guizhou University of Finance and Economics, Guiyang 550025, China

Abstract

Extension of the light absorption range and a reduction of the possibility of the photo-generated electron–hole pair recombination are the main tasks to break the bottleneck of the photocatalytic application of TiO2. In this paper, we systematically investigate the electronic and optical properties of Sc-doped, C-doped, and Sc/C-codoped TiO2 (101) surfaces using spin-polarized DFT+U calculations. The absorption coefficient of the Sc/C-codoped TiO2 (101) surfaces were enhanced the most compared with the other two doped systems in the high energy region of visible light, which can be attributed to the shallow impurity states. Furthermore, we studied the optical absorption properties with the change of the impurity concentration. The Sc/C-codoped TiO2 (101) surface with 5.56% impurity concentration exhibited optimal photocatalytic performance in the visible region. These results may be helpful for designing the high-performance of the photocatalysts by doping.

Graphical abstract: Sc/C codoping effect on the electronic and optical properties of the TiO2 (101) surface: a first-principles study

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/D1RA05756A
Article type
Paper
Submitted
28 Jul 2021
Accepted
07 Sep 2021
First published
24 Sep 2021
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2021,11, 31663-31674

Permissions

Request permissions

Sc/C codoping effect on the electronic and optical properties of the TiO2 (101) surface: a first-principles study

D. Li, R. Li, F. Zeng, S. Wang, W. Yan, M. Deng and S. Cai, RSC Adv., 2021, 11, 31663 DOI: 10.1039/D1RA05756A

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements