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Vol. 34 No. 7 (2022): Vol 34 Issue 7, 2022

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First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2 Anatase Model

https://doi.org/10.14233/ajchem.2022.23621
F. Ullah
Department of Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610 Bandar Seri Iskandar, Perak, Malaysia ; Centre of Innovative Nanostructure and Nanodevices (COINN), Universiti Teknologi PETRONAS, 32610 Bandar Seri Iskandar, Perak, Malaysia ; Department of Physics, University of Science and Technology, Bannu 28100, Khyber Pakhtunkhwa, Pakistan
N.M. Mohamed
Department of Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, 32610 Bandar Seri Iskandar, Perak, Malaysia ; Centre of Innovative Nanostructure and Nanodevices (COINN), Universiti Teknologi PETRONAS, 32610 Bandar Seri Iskandar, Perak, Malaysia
U. Ghani
State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240, P.R. China
M.S.M. Saheed
Centre of Innovative Nanostructure and Nanodevices (COINN), Universiti Teknologi PETRONAS, 32610 Bandar Seri Iskandar, Perak, Malaysia ; Department of Mechanical Engineering, Universiti Teknologi PETRONAS, 32610 Seri Iskandar, Perak Darul Ridzuan, Malaysia

Corresponding Author(s) : M.S.M. Saheed

shuaib.saheed@utp.edu.my

Asian Journal of Chemistry, Vol. 34 No. 7 (2022): Vol 34 Issue 7, 2022

Abstract

The metal-cations and non-metal anions mono-doped titanium dioxide (TiO2) systems have shown limited success as an efficient photocatalyst for various photocatalytic applications. Instead, the co-doping of TiO2 with metal and non-metal dopants is transpired as an effective doping approach to reduce the wide bandgap of the TiO2 and harvest a greater amount of the visible solar spectrum. Herein, a computational study was systematically performed to develop an efficient carbon-copper (C-Cu) co-doped TiO2 anatase system and compared its optoelectronic characteristics with the copper (Cu) mono-doped TiO2 system. The structural properties simulated with Perdew–Burke–Ernzerhof assisted generalized gradient approximation (GGA + PBE) whereas the electronic and optical properties with Hubbard’s modified (GGA + U) approximation. The electronic band structure and density of states plots display reduced bandgap energy of 2.30 eV for the C-Cu co-doped TiO2 anatase model in comparison to Cu mono-doped TiO2 anatase model. Moreover, the absorption spectra display a redshift of the optical absorption edge up to 515 nm for the co-doped system. Overall, the DFT work provide clear insights and predictions that the C-Cu co-doped TiO2 anatase model has an efficient bandgap narrowing with a significant redshift of the optical absorption edge in comparison to Cu mono-doped TiO2 model.

Keywords

Anatase TiO2 Doping Density functional theory Bandgap reduction Optical absorption
Ullah, F., Mohamed, N., Ghani, U., & Saheed, M. (2022). First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2 Anatase Model. Asian Journal of Chemistry, 34(7), 1863–1868. https://doi.org/10.14233/ajchem.2022.23621
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