Details
| Original language | English |
|---|---|
| Article number | 106856 |
| Journal | Materials Today Communications |
| Volume | 36 |
| Early online date | 10 Aug 2023 |
| Publication status | Published - Aug 2023 |
Abstract
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we explore the stability and physical properties of novel hexagonal boron-carbon fullerene 2D heterostructures, on the basis of already synthesized B40 and C36 fullerenes. By performing extensive structural minimizations of diverse atomic configurations using the density functional theory method, for the first time, we could successfully detect thermally and dynamically stable boron-carbon fullerene 2D heterostructures. Density functional theory results confirm that the herein predicted 2D networks exhibit very identical semiconducting electronic natures with topological flat bands. Using the machine learning interatomic potentials, we also investigated the mechanical and thermal transport properties. Despite of different bonding architectures, the room temperature lattice thermal conductivity of the predicted nanoporous fullerene heterostructures was found to range between 4 and 10 W/mK. Boron-carbon fullerene heterostructures are predicted to show anisotropic but also remarkable mechanical properties, with tensile strengths and elastic modulus over 8 and 70 GPa, respectively. This study introduces the possibility of developing a novel class of 2D heterostructures based on the fullerene cages, with attractive electronic, thermal and mechanical features.
Keywords
- 2D heterostructures, First-principles, Fullerene, Machine learning potentials, Semiconductor
ASJC Scopus subject areas
- Materials Science(all)
- Engineering(all)
- Mechanics of Materials
- Materials Science(all)
- Materials Chemistry
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In: Materials Today Communications, Vol. 36, 106856, 08.2023.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Hexagonal boron-carbon fullerene heterostructures
T2 - Stable two-dimensional semiconductors with remarkable stiffness, low thermal conductivity and flat bands
AU - Mortazavi, Bohayra
AU - Rémond, Yves
AU - Fang, Hongyuan
AU - Rabczuk, Timon
AU - Zhuang, Xiaoying
N1 - Funding Information: B. M. and X. Z. appreciate 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 and T. R. are greatly thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources.
PY - 2023/8
Y1 - 2023/8
N2 - Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we explore the stability and physical properties of novel hexagonal boron-carbon fullerene 2D heterostructures, on the basis of already synthesized B40 and C36 fullerenes. By performing extensive structural minimizations of diverse atomic configurations using the density functional theory method, for the first time, we could successfully detect thermally and dynamically stable boron-carbon fullerene 2D heterostructures. Density functional theory results confirm that the herein predicted 2D networks exhibit very identical semiconducting electronic natures with topological flat bands. Using the machine learning interatomic potentials, we also investigated the mechanical and thermal transport properties. Despite of different bonding architectures, the room temperature lattice thermal conductivity of the predicted nanoporous fullerene heterostructures was found to range between 4 and 10 W/mK. Boron-carbon fullerene heterostructures are predicted to show anisotropic but also remarkable mechanical properties, with tensile strengths and elastic modulus over 8 and 70 GPa, respectively. This study introduces the possibility of developing a novel class of 2D heterostructures based on the fullerene cages, with attractive electronic, thermal and mechanical features.
AB - Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we explore the stability and physical properties of novel hexagonal boron-carbon fullerene 2D heterostructures, on the basis of already synthesized B40 and C36 fullerenes. By performing extensive structural minimizations of diverse atomic configurations using the density functional theory method, for the first time, we could successfully detect thermally and dynamically stable boron-carbon fullerene 2D heterostructures. Density functional theory results confirm that the herein predicted 2D networks exhibit very identical semiconducting electronic natures with topological flat bands. Using the machine learning interatomic potentials, we also investigated the mechanical and thermal transport properties. Despite of different bonding architectures, the room temperature lattice thermal conductivity of the predicted nanoporous fullerene heterostructures was found to range between 4 and 10 W/mK. Boron-carbon fullerene heterostructures are predicted to show anisotropic but also remarkable mechanical properties, with tensile strengths and elastic modulus over 8 and 70 GPa, respectively. This study introduces the possibility of developing a novel class of 2D heterostructures based on the fullerene cages, with attractive electronic, thermal and mechanical features.
KW - 2D heterostructures
KW - First-principles
KW - Fullerene
KW - Machine learning potentials
KW - Semiconductor
UR - http://www.scopus.com/inward/record.url?scp=85167601555&partnerID=8YFLogxK
U2 - 10.48550/arXiv.2308.05434
DO - 10.48550/arXiv.2308.05434
M3 - Article
AN - SCOPUS:85167601555
VL - 36
JO - Materials Today Communications
JF - Materials Today Communications
M1 - 106856
ER -