eprintid: 16467
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/64/67
datestamp: 2023-12-19 03:22:59
lastmod: 2023-12-19 03:22:59
status_changed: 2023-12-19 03:06:18
type: conference_item
metadata_visibility: show
creators_name: Ullah, F.
creators_name: Mohamed, N.M.
creators_name: Mohamed Saheed, M.S.
creators_name: Kait, C.F.
title: Density Functional Theory Calculations for the Electronic Structure of Carbon and Copper Co-Doped TiO2 Rutile Model
ispublished: pub
note: cited By 0; Conference of 2nd Energy Security and Chemical Engineering Congress, ESChE 2021 ; Conference Date: 3 November 2021 Through 5 November 2021; Conference Code:182321
abstract: In recent years, a lot of attention has been given to the development of Titanium dioxide (TiO2) semiconductor photocatalyst for an efficient photocatalytic solar hydrogen production. However, wide bandgap of rutile TiO2 (3.0 eV) and meagre visible light absorption hinders its application for the solar driven photocatalytic hydrogen production. Co-doping of TiO2 with metal and non-metal dopants has emerged as an effective strategy for the band gap reduction than mono-doping. Therefore, in this work, we theoretically designed the Carbon-Copper (C-Cu) co-doped TiO2 rutile model using first principles density functional theory (DFT) calculations. The optoelectronic properties of the TiO2 rutile model were investigated to reduce the band gap to an optimal range and improve the visible light absorption. Plane-wave pseudopotential DFT approach with Hubbard�s modified Perdew�Burke�Ernzerhof assisted generalized gradient approximation (GGA+PBE+U) exchange correlational functional is employed to simulate the characteristics of the model. The simulation results indicate that C-Cu co-doping of TiO2 exhibits a significant band gap reduction from 2.98 to 2.21 eV for undoped TiO2 and C-Cu co-doped TiO2 model respectively, confirmed by the band structure plots and density of states diagrams. Bandgap reduction and the red shift of the optical absorption edge towards higher wavelength in the visible range suggest that the electrons in the TiO2 rutile model can be effortlessly excited from conduction band to the valence band. Overall, the C-Cu co-doping could be a promising approach to significantly boost up the photocatalytic performance of TiO2 under visible light irradiation. © 2022 American Institute of Physics Inc.. All rights reserved.
date: 2022
publisher: American Institute of Physics Inc.
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85137331516&doi=10.1063%2f5.0099802&partnerID=40&md5=09e9f9f4724b69ce5eb920002aff9d85
id_number: 10.1063/5.0099802
full_text_status: none
publication: AIP Conference Proceedings
volume: 2610
refereed: TRUE
isbn: 9780735443785
issn: 0094243X
citation:   Ullah, F. and Mohamed, N.M. and Mohamed Saheed, M.S. and Kait, C.F.  (2022) Density Functional Theory Calculations for the Electronic Structure of Carbon and Copper Co-Doped TiO2 Rutile Model.  In: UNSPECIFIED.