Two-Dimensional Semiconducting Boron Monolayers

TL;DR

This paper reports the discovery of semiconducting boron monolayers using first-principles calculations, challenging previous notions of their metallic nature and opening new avenues for electronic device applications.

Contribution

It introduces a family of semiconducting boron monolayers with novel properties, designed through motif engineering, confirmed by advanced computational methods.

Findings

Identification of semiconducting boron monolayers via G0W0 calculations

Band-gap engineering achieved through triple-hexagonal-vacancy motifs

Predicted stability suggests feasible synthesis on substrates

Abstract

The two-dimensional boron monolayers were reported to be metallic both in previous theoretical predictions and experimental observations, however, we have firstly found a family of boron monolayers with the novel semiconducting property as confirmed by the first-principles calculations with the quasi-particle G0W0 approach. We demonstrate that the vanished metallicity characterized by the pz-derived bands cross the Fermi level is attributed to the motif of a triple-hexagonal-vacancy, with which various semiconducting boron monolayers are designed to realize the band-gap engineering for the potential applications in electronic devices. The semiconducting boron monolayers in our predictions are expected to be synthesized on the proper substrates, due to the similar stabilities to the ones observed experimentally.