First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOS
The finding of advanced functional materials with superior properties to existing ones to develop cutting-edge technologies for societal advancement is indispensable. We identify a new two-dimensional (2D) TiOS, which opens up a band gap due to the lowering of the dimensionality employing first-prin...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-05-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723002310 |
| _version_ | 1797847330689384448 |
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| author | Mohamed Barhoumi Imen Said N. Yedukondalu Moncef Said |
| author_facet | Mohamed Barhoumi Imen Said N. Yedukondalu Moncef Said |
| author_sort | Mohamed Barhoumi |
| collection | DOAJ |
| description | The finding of advanced functional materials with superior properties to existing ones to develop cutting-edge technologies for societal advancement is indispensable. We identify a new two-dimensional (2D) TiOS, which opens up a band gap due to the lowering of the dimensionality employing first-principles computations within the framework of density functional theory (DFT) and beyond. Electronic structure estimations reveal that bulk TiOS is metal whereas the 2D-TiOS possesses a band gap of ∼4.5 eV within GW approximation, which is higher than the band gap of 2D-InOF and 2D transition metal dichalcogenides. The computed phonon dispersion curves show that the 2D-TiOS is dynamically stable. The 2D-TiOS has a very high absorption coefficient in the 0–50 eV. Third-order elastic constants (TOECs) of this 2D-TiOS are achieved using DFT and within the adiabatic-connection fluctuation–dissipation theorem in the random phase approximation. Surprisingly, we find a band overlap, indicating that TiOS/TiOS bilayer is a metal. If the incident light frequency surpasses the plasma frequency (60.00 eV), and then the bilayer turns out to be transparent. Our findings suggest that this 2D sheet is a promising alternative for nanotechnology and optoelectronic devices. |
| first_indexed | 2024-04-09T18:09:33Z |
| format | Article |
| id | doaj.art-f00aa7a06b7743cbb258b1056a97a049 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-09T18:09:33Z |
| publishDate | 2023-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-f00aa7a06b7743cbb258b1056a97a0492023-04-14T04:19:07ZengElsevierResults in Physics2211-37972023-05-0148106438First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOSMohamed Barhoumi0Imen Said1N. Yedukondalu2Moncef Said3Laboratoire de la Matière Condensée et des Nanosciences (LMCN), LR11ES40, Faculté des Sciences de Monastir, Université de Monastir, Monastir 5000, Tunisia; Corresponding author.Laboratoire de la Matière Condensée et des Nanosciences (LMCN), LR11ES40, Faculté des Sciences de Monastir, Université de Monastir, Monastir 5000, TunisiaDepartment of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, NY 11794-2100, USA; Joint Photon Sciences Institute, Stony Brook University, Stony Brook, NY 11790-2100, USALaboratoire de la Matière Condensée et des Nanosciences (LMCN), LR11ES40, Faculté des Sciences de Monastir, Université de Monastir, Monastir 5000, TunisiaThe finding of advanced functional materials with superior properties to existing ones to develop cutting-edge technologies for societal advancement is indispensable. We identify a new two-dimensional (2D) TiOS, which opens up a band gap due to the lowering of the dimensionality employing first-principles computations within the framework of density functional theory (DFT) and beyond. Electronic structure estimations reveal that bulk TiOS is metal whereas the 2D-TiOS possesses a band gap of ∼4.5 eV within GW approximation, which is higher than the band gap of 2D-InOF and 2D transition metal dichalcogenides. The computed phonon dispersion curves show that the 2D-TiOS is dynamically stable. The 2D-TiOS has a very high absorption coefficient in the 0–50 eV. Third-order elastic constants (TOECs) of this 2D-TiOS are achieved using DFT and within the adiabatic-connection fluctuation–dissipation theorem in the random phase approximation. Surprisingly, we find a band overlap, indicating that TiOS/TiOS bilayer is a metal. If the incident light frequency surpasses the plasma frequency (60.00 eV), and then the bilayer turns out to be transparent. Our findings suggest that this 2D sheet is a promising alternative for nanotechnology and optoelectronic devices.http://www.sciencedirect.com/science/article/pii/S2211379723002310TiOS monolayerTiOS/TiOS bilayerDFTElectronic band structure |
| spellingShingle | Mohamed Barhoumi Imen Said N. Yedukondalu Moncef Said First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOS Results in Physics TiOS monolayer TiOS/TiOS bilayer DFT Electronic band structure |
| title | First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOS |
| title_full | First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOS |
| title_fullStr | First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOS |
| title_full_unstemmed | First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOS |
| title_short | First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOS |
| title_sort | first principles study of electronic and optical properties of novel 2d tios monolayer and bilayer dimensionality reduction opens up a band gap in tios |
| topic | TiOS monolayer TiOS/TiOS bilayer DFT Electronic band structure |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723002310 |
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