First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2Anatase Model
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 TiO2with metal and non-metal dopants is transpired as an effective doping approach to reduce t...
| Main Authors: | Ullah, F., Mohamed, N.M., Ghani, U., Saheed, M.S.M. |
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| Format: | Article |
| Institution: | Universiti Teknologi Petronas |
| Record Id / ISBN-0: | utp-eprints.33373 / |
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Asian Publication Corporation
2022
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https://www.scopus.com/inward/record.uri?eid=2-s2.0-85132339364&doi=10.14233%2fajchem.2022.23621&partnerID=40&md5=5d7e1e48355474762812b514cd4d03a4 http://eprints.utp.edu.my/33373/ |
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utp-eprints.333732022-07-26T08:20:07Z First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2Anatase Model Ullah, F. Mohamed, N.M. Ghani, U. Saheed, M.S.M. 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 TiO2with metal and non-metal dopants is transpired as an effective doping approach to reduce the wide bandgap of the TiO2and 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 TiO2anatase system and compared its optoelectronic characteristics with the copper (Cu) mono-doped TiO2system. 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 TiO2anatase model in comparison to Cu mono-doped TiO2anatase 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 TiO2anatase model has an efficient bandgap narrowing with a significant redshift of the optical absorption edge in comparison to Cu mono-doped TiO2model. © 2022 Chemical Publishing Co.. All rights reserved. Asian Publication Corporation 2022 Article NonPeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85132339364&doi=10.14233%2fajchem.2022.23621&partnerID=40&md5=5d7e1e48355474762812b514cd4d03a4 Ullah, F. and Mohamed, N.M. and Ghani, U. and Saheed, M.S.M. (2022) First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2Anatase Model. Asian Journal of Chemistry, 34 (7). pp. 1863-1868. http://eprints.utp.edu.my/33373/ |
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Universiti Teknologi Petronas |
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UTP Institutional Repository |
| description |
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 TiO2with metal and non-metal dopants is transpired as an effective doping approach to reduce the wide bandgap of the TiO2and 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 TiO2anatase system and compared its optoelectronic characteristics with the copper (Cu) mono-doped TiO2system. 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 TiO2anatase model in comparison to Cu mono-doped TiO2anatase 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 TiO2anatase model has an efficient bandgap narrowing with a significant redshift of the optical absorption edge in comparison to Cu mono-doped TiO2model. © 2022 Chemical Publishing Co.. All rights reserved. |
| format |
Article |
| author |
Ullah, F. Mohamed, N.M. Ghani, U. Saheed, M.S.M. |
| spellingShingle |
Ullah, F. Mohamed, N.M. Ghani, U. Saheed, M.S.M. First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2Anatase Model |
| author_sort |
Ullah, F. |
| title |
First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2Anatase Model |
| title_short |
First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2Anatase Model |
| title_full |
First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2Anatase Model |
| title_fullStr |
First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2Anatase Model |
| title_full_unstemmed |
First Principle DFT + U Calculations for the Optoelectronic Properties of Cu and C-Cu co-doped TiO2Anatase Model |
| title_sort |
first principle dft + u calculations for the optoelectronic properties of cu and c-cu co-doped tio2anatase model |
| publisher |
Asian Publication Corporation |
| publishDate |
2022 |
| url |
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85132339364&doi=10.14233%2fajchem.2022.23621&partnerID=40&md5=5d7e1e48355474762812b514cd4d03a4 http://eprints.utp.edu.my/33373/ |
| _version_ |
1741197843617546240 |
| score |
11.62408 |