Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero‑atoms‑doped‑Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications
Graphene (GR) has considered to be a promising material to build profcient graphene-doped composites photocatalyst with superior catalytic activities for wastewater treatment. During the past decade, diferent graphene-doped composites have been constructed and applied in numerous solar and photocat...
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2024
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| Online Access: | http://eprints.uthm.edu.my/11783/1/J17365_263e5b9a5aff60406ea0b1dbe293b2f9.pdf http://eprints.uthm.edu.my/11783/ https://doi.org/10.1007/s10562-023-04541-6 |
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| author | Jameel, Muhammad Hasnain Mayzan, Mohd Zul Hilmi Roslan, Muhammad Suf Agam, Mohd Arif Jabbar, Abdullah Hasan Badi, Karrar Mahdi Tuama, Alaa Nihad |
| author_facet | Jameel, Muhammad Hasnain Mayzan, Mohd Zul Hilmi Roslan, Muhammad Suf Agam, Mohd Arif Jabbar, Abdullah Hasan Badi, Karrar Mahdi Tuama, Alaa Nihad |
| author_sort | Jameel, Muhammad Hasnain |
| building | UTHM Library |
| collection | Institutional Repository |
| content_provider | Universiti Tun Hussein Onn Malaysia |
| content_source | UTHM Institutional Repository |
| continent | Asia |
| country | Malaysia |
| description | Graphene (GR) has considered to be a promising material to build profcient graphene-doped composites photocatalyst
with superior catalytic activities for wastewater treatment. During the past decade, diferent graphene-doped composites have been constructed and applied in numerous solar and photocatalyst felds. GR-based composites have a sufcient surface area with numerous photocatalytic sites for wastewater treatment applications. In the present study the efect of hetero-atoms Aluminum, Nitrogen, and Boron on bandgap engineering and tuning of electronic and optical properties of GR-doped-composites by density functional quantum computing calculation. Our computed results demonstrate that heteroatoms-doped-GR composites having direct energy band (Eg) semiconductor nature with an increment from 0.0 to 1.75 eV by the inclusion of hetero-atoms in GR, maybe some extra strong sites are formed in p state into the lifting of the energy bandgap (Eg). An extensive investigation of optical conductivity illustrates that increment in peaks from 2.5 to 4.0. Due to hetero-atoms dopant the absorbance peaks are increased and moved toward higher energy absorption. Our fndings reveal that as compared to pure, Al, N,B hetero-atoms, the B-doped-GR surface has a large surface area with strong active sites for wastewater treatment. These theoretical fndings can be useful in practical applications for wastewater remediation through
hetero-atom-doped graphene composites. |
| format | Article |
| id | my.uthm.eprints-11783 |
| institution | Universiti Tun Hussein Onn Malaysia |
| language | en |
| publishDate | 2024 |
| publisher | Springer |
| record_format | eprints |
| spelling | my.uthm.eprints-117832025-04-23T07:09:45Z http://eprints.uthm.edu.my/11783/ Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero‑atoms‑doped‑Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications Jameel, Muhammad Hasnain Mayzan, Mohd Zul Hilmi Roslan, Muhammad Suf Agam, Mohd Arif Jabbar, Abdullah Hasan Badi, Karrar Mahdi Tuama, Alaa Nihad T Technology (General) Graphene (GR) has considered to be a promising material to build profcient graphene-doped composites photocatalyst with superior catalytic activities for wastewater treatment. During the past decade, diferent graphene-doped composites have been constructed and applied in numerous solar and photocatalyst felds. GR-based composites have a sufcient surface area with numerous photocatalytic sites for wastewater treatment applications. In the present study the efect of hetero-atoms Aluminum, Nitrogen, and Boron on bandgap engineering and tuning of electronic and optical properties of GR-doped-composites by density functional quantum computing calculation. Our computed results demonstrate that heteroatoms-doped-GR composites having direct energy band (Eg) semiconductor nature with an increment from 0.0 to 1.75 eV by the inclusion of hetero-atoms in GR, maybe some extra strong sites are formed in p state into the lifting of the energy bandgap (Eg). An extensive investigation of optical conductivity illustrates that increment in peaks from 2.5 to 4.0. Due to hetero-atoms dopant the absorbance peaks are increased and moved toward higher energy absorption. Our fndings reveal that as compared to pure, Al, N,B hetero-atoms, the B-doped-GR surface has a large surface area with strong active sites for wastewater treatment. These theoretical fndings can be useful in practical applications for wastewater remediation through hetero-atom-doped graphene composites. Springer 2024 Article PeerReviewed text en http://eprints.uthm.edu.my/11783/1/J17365_263e5b9a5aff60406ea0b1dbe293b2f9.pdf Jameel, Muhammad Hasnain and Mayzan, Mohd Zul Hilmi and Roslan, Muhammad Suf and Agam, Mohd Arif and Jabbar, Abdullah Hasan and Badi, Karrar Mahdi and Tuama, Alaa Nihad (2024) Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero‑atoms‑doped‑Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications. Catalysis Letters, 154. pp. 2658-42669. https://doi.org/10.1007/s10562-023-04541-6 |
| spellingShingle | T Technology (General) Jameel, Muhammad Hasnain Mayzan, Mohd Zul Hilmi Roslan, Muhammad Suf Agam, Mohd Arif Jabbar, Abdullah Hasan Badi, Karrar Mahdi Tuama, Alaa Nihad Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero‑atoms‑doped‑Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications |
| title | Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero‑atoms‑doped‑Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications |
| title_full | Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero‑atoms‑doped‑Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications |
| title_fullStr | Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero‑atoms‑doped‑Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications |
| title_full_unstemmed | Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero‑atoms‑doped‑Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications |
| title_short | Bandgap Engineering and Tuning of Electronic and Optical Properties of Hetero‑atoms‑doped‑Graphene Composites by Density Functional Quantum Computing for Photocatalytic Applications |
| title_sort | bandgap engineering and tuning of electronic and optical properties of hetero‑atoms‑doped‑graphene composites by density functional quantum computing for photocatalytic applications |
| topic | T Technology (General) |
| url | http://eprints.uthm.edu.my/11783/1/J17365_263e5b9a5aff60406ea0b1dbe293b2f9.pdf http://eprints.uthm.edu.my/11783/ https://doi.org/10.1007/s10562-023-04541-6 |
| url_provider | http://eprints.uthm.edu.my/ |