h-B12: A cluster-based two-dimensional honeycomb semiconductor

Abstract

Icosahedral B12 serves as a fundamental building block for a variety of boron allotropes and plays a crucial role in enhancing the stability of fullerene-like boron nanoclusters. However, progress in the development of two-dimensional (2D) functional assemblies made from icosahedral B12 has been limited. In this context, we propose a 2D semiconducting boron allotrope (h-B12) using icosahedral B12 as a building block. This structure features a stable honeycomb lattice, with its unit cell comprising two mirror-symmetric icosahedral B12 clusters. The results of first-principles calculations indicate that the band structure exhibits Dirac cones and a relatively high group velocity, similar to graphene. Additionally, it is found to be a material with a negative Poisson's ratio and a relatively low Young's modulus. Finally, our calculations reveal that the zigzag nanoribbon constructed from h-B12 displays prominent edge states at both edges, indicating that this structure represents a potential topological electronic material. Our findings shed light on the design and construction of nano-electronic materials via cluster assembly.