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

verfasst von

B. Mortazavi, F. Shojaei, X. Zhuang

Abstract

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.

Organisationseinheit(en)

Institut für Photonik
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme

Externe Organisation(en)

Persian Gulf University
Tongji University

Typ

Artikel

Journal

Materials Today Nano

Band

21

Publikationsdatum

03.2023

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Elektronische, optische und magnetische Materialien, Biomaterialien, Physik der kondensierten Materie, Werkstoffchemie

Elektronische Version(en)

https://doi.org/10.1016/j.mtnano.2022.100280 (Zugang: Geschlossen)