Reversible actuation of α-borophene nanoscrolls

Phys Chem Chem Phys. 2024 Apr 17;26(15):11589-11596. doi: 10.1039/d3cp06193k.

Abstract

In this work, we proposed and investigated the structural and electronic properties of boron-based nanoscrolls (armchair and zigzag) using the DFTB+ method. We also investigated the electroactuation process (injecting and removing charges). A giant electroactuation was observed, but the results show relevant differences between the borophene and carbon nanoscrolls. The molecular dynamics simulations showed that the scrolls are thermally and structurally stable for a large range of temperatures (up to 600 K), and the electroactuation process can be easily tuned and can be entirely reversible for some configurations.