TY - JOUR

T1 - A novel two-dimensional C36 fullerene network; an isotropic, auxetic semiconductor with low thermal conductivity and remarkable stiffness

AU - Mortazavi, B.

AU - Shojaei, F.

AU - Zhuang, X.

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). F.S. thanks the Persian Gulf University Research Council, Iran, for the support of this study. B.M. is greatly thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources. The authors would like to thank Prof. Alexander Shapeev for very valuable discussions and support to this work.

PY - 2023/3

Y1 - 2023/3

N2 - The synthesis of two-dimensional (2D) C60 fullerene network (Nature (2022), 606, 507) with an anisotropic lattice is among the most exciting advances in the field of carbon-based materials, which has the potential to expand and establish a new class of 2D materials. In this work, a novel C36 fullerene 2D network with an isotropic structure is designed by screening of extensive and diverse fullerene lattices. Density functional theory calculations confirm that the herein predicted C36 fullerene network can exhibit an outstanding thermal stability up to 1500 K, an elastic modulus of 266 GPa, a negative Poisson's ratio of −0.05, and an indirect semiconducting electronic nature, with a HSE06(PBE) bad gap of 1.63 (0.97) eV. The phonon dispersion relation, mechanical and failure responses, and lattice thermal conductivity are explored with the aid of machine learning interatomic potentials (MLIPs). MLIP-based calculations close to the ground state confirm the dynamical stability, a negative Poisson's ratio of −0.06, an elastic modulus of 269 GPa, and a high tensile strength of around 26.8 GPa for the predicted 2D network. Room temperature phononic thermal conductivity and tensile strength are also predicted to be 9.8 ± 1 W/m.K and 15.9 GPa, respectively. This study introduces a novel isotropic and auxetic semiconducting full-carbon nanoporous nanosheet, with low thermal conductivity and appealing electronic, optical, and mechanical features, highlighting a bright prospect for the design and synthesis of novel fullerene-based 2D networks.

AB - The synthesis of two-dimensional (2D) C60 fullerene network (Nature (2022), 606, 507) with an anisotropic lattice is among the most exciting advances in the field of carbon-based materials, which has the potential to expand and establish a new class of 2D materials. In this work, a novel C36 fullerene 2D network with an isotropic structure is designed by screening of extensive and diverse fullerene lattices. Density functional theory calculations confirm that the herein predicted C36 fullerene network can exhibit an outstanding thermal stability up to 1500 K, an elastic modulus of 266 GPa, a negative Poisson's ratio of −0.05, and an indirect semiconducting electronic nature, with a HSE06(PBE) bad gap of 1.63 (0.97) eV. The phonon dispersion relation, mechanical and failure responses, and lattice thermal conductivity are explored with the aid of machine learning interatomic potentials (MLIPs). MLIP-based calculations close to the ground state confirm the dynamical stability, a negative Poisson's ratio of −0.06, an elastic modulus of 269 GPa, and a high tensile strength of around 26.8 GPa for the predicted 2D network. Room temperature phononic thermal conductivity and tensile strength are also predicted to be 9.8 ± 1 W/m.K and 15.9 GPa, respectively. This study introduces a novel isotropic and auxetic semiconducting full-carbon nanoporous nanosheet, with low thermal conductivity and appealing electronic, optical, and mechanical features, highlighting a bright prospect for the design and synthesis of novel fullerene-based 2D networks.

KW - 2D fullerene

KW - Auxetic

KW - First-principles

KW - Machine learning

KW - Semiconductor

UR - http://www.scopus.com/inward/record.url?scp=85142307071&partnerID=8YFLogxK

U2 - 10.1016/j.mtnano.2022.100280

DO - 10.1016/j.mtnano.2022.100280

M3 - Article

AN - SCOPUS:85142307071

VL - 21

JO - Materials Today Nano

JF - Materials Today Nano

M1 - 100280

ER -