Currently, solid interfaces composed of two-dimensional materials (2D) in contact with metal surfaces (m-surf) have been the subject of intense research, where the borophene bilayer (BBL) has been considered a prominent material for the development of electronic devices based on 2D platforms. In this work, we present a theoretical study of the energetic, structural, and electronic properties of the BBL/m-surf interface, with m-surf = Ag, Au, and Al (111) surfaces, and the electronic transport properties of BBL channels connected to the BBL/m-surf top contacts. We find that the bottom-most BBL layer becomes metalized, due to the orbital hybridization with the metal surface states, resulting in BBL/m-surf ohmic contacts, meanwhile, the inner and top-most boron layers kept their semiconducting character. The net charge transfers reveal that BBL has become n-type (p-type) doped for m-surf = Ag, and Al (= Au). A thorough structural characterization of the BBL/m-surf interface, using a series of simulations of the X-ray photoelectron spectra, shows that the formation of BBL/m-surf interface is characterized by a redshift of the B-1s spectra. Further electronic transport results revealed the emergence of a Schottky barrier between 0.1 and 0.2\,eV between the BBL/m-surf contact and the BBL channels. We believe that our findings are timely, bringing important contributions to the applicability of borophene bilayers for developing 2D electronic devices.
@article{arxiv.2305.06318,
title = {Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties},
author = {Wanderlã L. Scopel and F. Crasto de Lima and Pedro H. Souza and José E. Padilha and Roberto H. Miwa},
journal= {arXiv preprint arXiv:2305.06318},
year = {2023}
}