Study on effect of Cu integration and Oxygen vacancy/defect creation in electronic properties of TiO2 photocatalyst using first principles calculations

Volume 6, Issue 4, August 2021     |     PP. 36-52      |     PDF (874 K)    |     Pub. Date: November 30, 2021
DOI: 10.54647/materials43154    73 Downloads     30096 Views  

Author(s)

R. Gandhimathi, Nanophotonics Research Laboratory, Department of Physics, AMET University, Chennai, India
R. Vidhya, Department of Physics, V.V.Vanniaperumal College for Women, Virudhunagar, India
R. Karthikeyan, Department of Physics, Anna University Regional Campus, Tirunelveli, India

Abstract
In this investigation, it was proposed to analyze the optimized geometry, density of states (DOS) and electronic band structures of copper (4.16%, 4.16%+oxygen vacancy & 8.33%) doped Titanium Dioxide (Cu-TiO2) photocatalysts using density functional theory corrected for on-site Coulombic interactions (DFT+U). The photocatalytic reactivity of pristine TiO2 material is limited because of its wider bandgap and faster excitons recombination. Nevertheless, the transition metal ions doping like Cu ions reduce the energy requirement for electronic transition and thereby a maintain higher redox potential which might enhance the catalytic efficiency. DFT+U calculations revealed that inserting Cu atom modifies the band gap distribution and forms new unoccupied energy levels in the band gap near the top of valence band due to hybridization of Cu 3d states with Ti 3d states. The first principles calculations showed that the charge compensating oxygen vacancies form adjacent to the conduction band. Also, the oxygen vacancy creation brings modification in coordination geometry and makes the possibility of tuning the optical and catalytical properties of Cu doped TiO2-x material intensely.

Keywords
DFT, Cu-TiO2, Hubbard U correction, Oxygen vacancy

Cite this paper
R. Gandhimathi, R. Vidhya, R. Karthikeyan, Study on effect of Cu integration and Oxygen vacancy/defect creation in electronic properties of TiO2 photocatalyst using first principles calculations , SCIREA Journal of Materials. Volume 6, Issue 4, August 2021 | PP. 36-52. 10.54647/materials43154

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