Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (1 0 1) and the impact on photocatalysis

Nur Umisyuhada Mohd Nor, Elham Mazalan, Chad Risko, Mark Crocker, Nor Aishah Saidina Amin

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Carbon-doped (C-doped) TiO2 has demonstrated effective photocatalytic activity in the visible-light region. Here, we make use of density functional theory (DFT) methods to understand the photocatalytic activity of C-doped anatase-TiO2 (1 0 1) surfaces as a function of layer thickness. The formation energy results show that C-doped O sites (CO) are more stable in the bulk than in the subsurface or on the surface, while C-doped Ti sites (CTi) are more stable on the surface than in the bulk or subsurface. CO defects introduce impurity states in the band gap, do not affect the band gap energy, and induce an electron trap close to the conduction band edge and enhances light absorption in the visible and IR spectrum. CTi defects induce structural distortions caused by a C–O covalent bond with no impurity states formed in the band gap although there is a reduction in the band gap energy, which leads to a red-shifted absorption. These results shed insight on how carbon doping influences the electronic and optical properties of anatase that can be implemented in the design of semiconductor materials with high photocatalytic activity.

Original languageEnglish
Article number152641
JournalApplied Surface Science
Volume586
DOIs
StatePublished - Jun 1 2022

Bibliographical note

Funding Information:
The authors would like to express their sincere gratitude to the Ministry of Higher Education (MOHE) Malaysia for the financial support received under the Fundamental Research Grant Scheme (FRGS), vot number 5F101) (FRGS/1/2018/TK02/UTM/01/2) and UTM Fundamental Research Grant (vot number 21H28). NUMN would like to thank MOHE for MyBrain15 Scholarship. EM would like to thank Universiti Teknologi Malaysia for UTM Fellowship Zamalah Scheme. NASA acknowledges the Fulbright fellowship programme by the Malaysian-American Commission On Educational Exchange (MACEE) for her visit to the University of Kentucky. CR acknowledges funding by the Research Corporation for Science Advancement (RCSA) Cottrell Scholars program (Award No. 24432). Computing resources on the Lipscomb High Performance Computing Cluster were provided by the University of Kentucky Information Technology Department and the Center for Computational Sciences (CCS).

Funding Information:
The authors would like to express their sincere gratitude to the Ministry of Higher Education (MOHE) Malaysia for the financial support received under the Fundamental Research Grant Scheme (FRGS), vot number 5F101) (FRGS/1/2018/TK02/UTM/01/2) and UTM Fundamental Research Grant (vot number 21H28). NUMN would like to thank MOHE for MyBrain15 Scholarship. EM would like to thank Universiti Teknologi Malaysia for UTM Fellowship Zamalah Scheme. NASA acknowledges the Fulbright fellowship programme by the Malaysian-American Commission On Educational Exchange (MACEE) for her visit to the University of Kentucky. CR acknowledges funding by the Research Corporation for Science Advancement (RCSA) Cottrell Scholars program (Award No. 24432). Computing resources on the Lipscomb High Performance Computing Cluster were provided by the University of Kentucky Information Technology Department and the Center for Computational Sciences (CCS).

Publisher Copyright:
© 2022 Elsevier B.V.

Keywords

  • Anatase
  • C-doped TiO
  • DFT
  • Defects
  • Photocatalysis
  • Sub-surface

ASJC Scopus subject areas

  • Chemistry (all)
  • Condensed Matter Physics
  • Physics and Astronomy (all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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