First Theoretical Realization of a Stable Two-Dimensional Boron Fullerene Network

authored by

Bohayra Mortazavi

Abstract

Successful experimental realizations of two-dimensional (2D) C₆₀ fullerene networks have been among the most exciting latest advances in the rapidly growing field of 2D materials. In this short communication, on the basis of the experimentally synthesized full boron B₄₀ fullerene lattice, and by structural minimizations of extensive atomic configurations via density functional theory calculations, we could, for the first time, predict a stable B₄₀ fullerene 2D network, which shows an isotropic structure. Acquired results confirm that the herein predicted B₄₀ fullerene network is energetically and dynamically stable and also exhibits an appealing thermal stability. The elastic modulus and tensile strength are estimated to be 125 and 7.8 N/m, respectively, revealing strong bonding interactions in the predicted nanoporous nanosheet. Electronic structure calculations reveal metallic character and the possibility of a narrow and direct band gap opening by applying the uniaxial loading. This study introduces the first boron fullerene 2D nanoporous network with an isotropic lattice, remarkable stability, and a bright prospect for the experimental realization.

Organisation(s)

Faculty of Mathematics and Physics
PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines

Type

Article

Journal

Applied Sciences (Switzerland)

Volume

13

ISSN

2076-3417

Publication date

28.01.2023

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Materials Science(all), Instrumentation, Engineering(all), Process Chemistry and Technology, Computer Science Applications, Fluid Flow and Transfer Processes

Electronic version(s)

https://doi.org/10.3390/app13031672 (Access: Open)