Bandgap engineering in graphene oxide (GO) via integrating DFT calculations with atmospheric-pressure microplasma (AMP) treatment for optoelectronic applications
Atmospheric-pressure plasma (AMP) is a simple, fast, cost-effective, and environmentally friendly technique used to reduce graphene oxide (GO). This process involves exposing GO to AMP for a specific duration, creating a reactive environment that partially reduces GO. Density functional theory (DFT)...
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Elsevier
2025-03-01
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| Series: | Hybrid Advances |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2773207X24002148 |
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| author | A. Qadoos Muhammad Rashid M.N. Naeem Zhenyi Jiang Muhammad Moin Mehrunisa Babar |
| author_facet | A. Qadoos Muhammad Rashid M.N. Naeem Zhenyi Jiang Muhammad Moin Mehrunisa Babar |
| author_sort | A. Qadoos |
| collection | DOAJ |
| description | Atmospheric-pressure plasma (AMP) is a simple, fast, cost-effective, and environmentally friendly technique used to reduce graphene oxide (GO). This process involves exposing GO to AMP for a specific duration, creating a reactive environment that partially reduces GO. Density functional theory (DFT) simulations and experimental investigations using Ultraviolet–Visible (UV–Vis) spectroscopy, Fourier Transform Infrared (FTIR) spectroscopy, and Scanning Electron Microscope (SEM) were used to analyze the structural, electronic, and optical properties of GO and rGO, focusing on enhanced control over reduction extent and band gap modification. DFT calculations show that GO has a tunable band gap due to oxygen functional groups. Simulation results show GO, monolayer of GO, and graphene exhibit band gaps of 4.775 eV, 1.9 eV, and 0 eV, respectively, indicating tunable properties of GO in terms of density of states, dielectric components, coefficient of absorption, and coefficient of conductivity. UV–Vis's spectroscopy uses Tauc's plots to estimate the band gap and assess electronic characteristics. Initially, GO has a wide band gap (4.773 eV), narrowing to (1.1–1.2 eV) post-reduction. FTIR results show that GO exhibits insulting characteristics due to –OH functional groups, undergoes SP3 hybridization transformation, and with increasing reduction times becomes changing into highly conducting rGO, which exhibits SP2 hybridization. SEM data shows that exposure time regulates GO reduction, transforming irregular structures into hexagonal planes and improving particle grain size. This research proposes a novel technique for efficient GO reduction to comprehend plasma reduction processes and highlight GO potential for optoelectronic applications. |
| format | Article |
| id | doaj-art-b88343dcb07d4d25a051ab606e6fe2ae |
| institution | Kabale University |
| issn | 2773-207X |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
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| series | Hybrid Advances |
| spelling | doaj-art-b88343dcb07d4d25a051ab606e6fe2ae2024-12-13T11:09:10ZengElsevierHybrid Advances2773-207X2025-03-018100353Bandgap engineering in graphene oxide (GO) via integrating DFT calculations with atmospheric-pressure microplasma (AMP) treatment for optoelectronic applicationsA. Qadoos0Muhammad Rashid1M.N. Naeem2Zhenyi Jiang3Muhammad Moin4Mehrunisa Babar5Department of Physics, Ghazi University Dera Ghazi Khan, Pakistan; Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xian 710069, PR China; Corresponding author. Department of Physics, Ghazi University Dera Ghazi Khan, Pakistan.Department of Physics, Ghazi University Dera Ghazi Khan, Pakistan; Corresponding author.Department of Physics, Ghazi University Dera Ghazi Khan, PakistanShaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xian 710069, PR ChinaDepartment of Physics, University of Engineering and Technology, Lahore, PakistanDepartment of Physics, University of Engineering and Technology, Lahore, PakistanAtmospheric-pressure plasma (AMP) is a simple, fast, cost-effective, and environmentally friendly technique used to reduce graphene oxide (GO). This process involves exposing GO to AMP for a specific duration, creating a reactive environment that partially reduces GO. Density functional theory (DFT) simulations and experimental investigations using Ultraviolet–Visible (UV–Vis) spectroscopy, Fourier Transform Infrared (FTIR) spectroscopy, and Scanning Electron Microscope (SEM) were used to analyze the structural, electronic, and optical properties of GO and rGO, focusing on enhanced control over reduction extent and band gap modification. DFT calculations show that GO has a tunable band gap due to oxygen functional groups. Simulation results show GO, monolayer of GO, and graphene exhibit band gaps of 4.775 eV, 1.9 eV, and 0 eV, respectively, indicating tunable properties of GO in terms of density of states, dielectric components, coefficient of absorption, and coefficient of conductivity. UV–Vis's spectroscopy uses Tauc's plots to estimate the band gap and assess electronic characteristics. Initially, GO has a wide band gap (4.773 eV), narrowing to (1.1–1.2 eV) post-reduction. FTIR results show that GO exhibits insulting characteristics due to –OH functional groups, undergoes SP3 hybridization transformation, and with increasing reduction times becomes changing into highly conducting rGO, which exhibits SP2 hybridization. SEM data shows that exposure time regulates GO reduction, transforming irregular structures into hexagonal planes and improving particle grain size. This research proposes a novel technique for efficient GO reduction to comprehend plasma reduction processes and highlight GO potential for optoelectronic applications.http://www.sciencedirect.com/science/article/pii/S2773207X24002148Graphene oxideReduced graphene oxideAtmospheric-pressure micro plasmaDensity functional theoryFourier transform infrared |
| spellingShingle | A. Qadoos Muhammad Rashid M.N. Naeem Zhenyi Jiang Muhammad Moin Mehrunisa Babar Bandgap engineering in graphene oxide (GO) via integrating DFT calculations with atmospheric-pressure microplasma (AMP) treatment for optoelectronic applications Hybrid Advances Graphene oxide Reduced graphene oxide Atmospheric-pressure micro plasma Density functional theory Fourier transform infrared |
| title | Bandgap engineering in graphene oxide (GO) via integrating DFT calculations with atmospheric-pressure microplasma (AMP) treatment for optoelectronic applications |
| title_full | Bandgap engineering in graphene oxide (GO) via integrating DFT calculations with atmospheric-pressure microplasma (AMP) treatment for optoelectronic applications |
| title_fullStr | Bandgap engineering in graphene oxide (GO) via integrating DFT calculations with atmospheric-pressure microplasma (AMP) treatment for optoelectronic applications |
| title_full_unstemmed | Bandgap engineering in graphene oxide (GO) via integrating DFT calculations with atmospheric-pressure microplasma (AMP) treatment for optoelectronic applications |
| title_short | Bandgap engineering in graphene oxide (GO) via integrating DFT calculations with atmospheric-pressure microplasma (AMP) treatment for optoelectronic applications |
| title_sort | bandgap engineering in graphene oxide go via integrating dft calculations with atmospheric pressure microplasma amp treatment for optoelectronic applications |
| topic | Graphene oxide Reduced graphene oxide Atmospheric-pressure micro plasma Density functional theory Fourier transform infrared |
| url | http://www.sciencedirect.com/science/article/pii/S2773207X24002148 |
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