Simulação computacional de materiais bidimensionais baseado no elemento boro

Abstract

In this work we investigate the behavior of mechanical and electronic properties of lateral heterostructures based in of boron sheets, known in the literature as borophene. Through DFT calculations, we replicate the literature data for two distinct phases of borophene, which were the basis for the assembly of the superlattices. The superlattices were designed in two distinct ways, to compare the differences caused by the stitching directions. Among the electronic properties, we investigate the mettalic character of the structures, the range of states in the regions near the Fermi level, as well as the formation and behavior of conducting channels in heterostructures. The energy stability of the structures was also analyzed.