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

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.