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

verfasst von

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.

Organisationseinheit(en)

Fakultät für Mathematik und Physik
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme

Typ

Artikel

Journal

Applied Sciences (Switzerland)

Band

13

ISSN

2076-3417

Publikationsdatum

28.01.2023

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Werkstoffwissenschaften (insg.), Instrumentierung, Ingenieurwesen (insg.), Prozesschemie und -technologie, Angewandte Informatik, Fließ- und Transferprozesse von Flüssigkeiten

Elektronische Version(en)

https://doi.org/10.3390/app13031672 (Zugang: Offen)