Details
| Original language | English |
|---|---|
| Article number | 149699 |
| Journal | Applied surface science |
| Volume | 557 |
| Early online date | 5 Apr 2021 |
| Publication status | Published - 15 Aug 2021 |
Abstract
Graphdiyne nanomaterials are low density and highly porous carbon-based two-dimensional (2D) materials, with outstanding application prospects for electronic and energy storage/conversion systems. In two latest scientific advances, large-area pyrenyl graphdiyne (Pyr-GDY) and pyrazinoquinoxaline graphdiyne (PQ-GDY) nanosheets have been successfully fabricated. As the first theoretical study, herein we conduct first-principles simulations to explore the stability and electronic, optical and mechanical properties of Pyr-GDY, N-Pyr-GDY, PQ-GDY and N-Pyr-GYN monolayers. We particularly examine the intrinsic properties of PQ-graphyne (PQ-GYN) and Pyr-graphyne (Pyr-GYN) monolayers. Acquired results confirm desirable dynamical and thermal stability and high mechanical strength of these novel nanosheets, owing to their strong covalent networks. We show that Pyr-based lattices can show high stretchability. Analysis of optical results also confirm the suitability of Pyr- and PQ-GDY/GYN nanosheets to adsorb in the near-IR, visible, and UV range of light. Notably, PQ-GDY is found to exhibit distorted Dirac cone and highly anisotropic fermi velocities. First-principles results reveal ultrahigh carrier mobilities along the considered nanoporous nanomembranes, particularly PQ-GYN monolayer is predicted to outperform phosphorene and MoS2. Acquired results introduce pyrenyl and pyrazinoquinoxaline graphyne/graphyne as promising candidates to design novel nanoelectronics and energy storage/conversion systems.
Keywords
- 2D materials, Carrier mobility, Dirac cone, Graphdiyne, Graphyne
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- General Physics and Astronomy
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Applied surface science, Vol. 557, 149699, 15.08.2021.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Ultrahigh carrier mobility, Dirac cone and high stretchability in pyrenyl and pyrazinoquinoxaline graphdiyne/graphyne nanosheets confirmed by first-principles
AU - Shojaei, Fazel
AU - Mortazavi, Bohayra
N1 - Funding Information: F. S. thanks the Persian Gulf University Research Council for support of this study. B.M. appreciates the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). B. M is also greatly thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources.
PY - 2021/8/15
Y1 - 2021/8/15
N2 - Graphdiyne nanomaterials are low density and highly porous carbon-based two-dimensional (2D) materials, with outstanding application prospects for electronic and energy storage/conversion systems. In two latest scientific advances, large-area pyrenyl graphdiyne (Pyr-GDY) and pyrazinoquinoxaline graphdiyne (PQ-GDY) nanosheets have been successfully fabricated. As the first theoretical study, herein we conduct first-principles simulations to explore the stability and electronic, optical and mechanical properties of Pyr-GDY, N-Pyr-GDY, PQ-GDY and N-Pyr-GYN monolayers. We particularly examine the intrinsic properties of PQ-graphyne (PQ-GYN) and Pyr-graphyne (Pyr-GYN) monolayers. Acquired results confirm desirable dynamical and thermal stability and high mechanical strength of these novel nanosheets, owing to their strong covalent networks. We show that Pyr-based lattices can show high stretchability. Analysis of optical results also confirm the suitability of Pyr- and PQ-GDY/GYN nanosheets to adsorb in the near-IR, visible, and UV range of light. Notably, PQ-GDY is found to exhibit distorted Dirac cone and highly anisotropic fermi velocities. First-principles results reveal ultrahigh carrier mobilities along the considered nanoporous nanomembranes, particularly PQ-GYN monolayer is predicted to outperform phosphorene and MoS2. Acquired results introduce pyrenyl and pyrazinoquinoxaline graphyne/graphyne as promising candidates to design novel nanoelectronics and energy storage/conversion systems.
AB - Graphdiyne nanomaterials are low density and highly porous carbon-based two-dimensional (2D) materials, with outstanding application prospects for electronic and energy storage/conversion systems. In two latest scientific advances, large-area pyrenyl graphdiyne (Pyr-GDY) and pyrazinoquinoxaline graphdiyne (PQ-GDY) nanosheets have been successfully fabricated. As the first theoretical study, herein we conduct first-principles simulations to explore the stability and electronic, optical and mechanical properties of Pyr-GDY, N-Pyr-GDY, PQ-GDY and N-Pyr-GYN monolayers. We particularly examine the intrinsic properties of PQ-graphyne (PQ-GYN) and Pyr-graphyne (Pyr-GYN) monolayers. Acquired results confirm desirable dynamical and thermal stability and high mechanical strength of these novel nanosheets, owing to their strong covalent networks. We show that Pyr-based lattices can show high stretchability. Analysis of optical results also confirm the suitability of Pyr- and PQ-GDY/GYN nanosheets to adsorb in the near-IR, visible, and UV range of light. Notably, PQ-GDY is found to exhibit distorted Dirac cone and highly anisotropic fermi velocities. First-principles results reveal ultrahigh carrier mobilities along the considered nanoporous nanomembranes, particularly PQ-GYN monolayer is predicted to outperform phosphorene and MoS2. Acquired results introduce pyrenyl and pyrazinoquinoxaline graphyne/graphyne as promising candidates to design novel nanoelectronics and energy storage/conversion systems.
KW - 2D materials
KW - Carrier mobility
KW - Dirac cone
KW - Graphdiyne
KW - Graphyne
UR - http://www.scopus.com/inward/record.url?scp=85104743738&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2021.149699
DO - 10.1016/j.apsusc.2021.149699
M3 - Article
AN - SCOPUS:85104743738
VL - 557
JO - Applied surface science
JF - Applied surface science
SN - 0169-4332
M1 - 149699
ER -