Diversity of structural and electronic properties of P–AuBr of different dimensions

Abstract

Three-dimensional (3D) bulk phase P–AuBr is composed of two-dimensional (2D) monolayers, which contain the arrays of one-dimensional (1D) Au–Br chains. The exfoliation energy of 0.54 Jm−2 indicates that creating single- and few-layer P–AuBr is feasible. Layer-dependent indirect–direct band gap and metal−semiconductor transitions could be realized in P–AuBr as the layer number changes, which provides a novel concept of all-in-one devices. Furthermore, the direct band gap of AuBr monolayer can be modulated significantly by applying auxiliary strain, also resulting in the indirect–direct band gap crossover. The 1D chain AuBr shows semiconductor features, and the band gap depends on the chain number. Our results thus provide new promising choices for the next-generation functional nanomaterials due to the diversity of the structural and electronic properties of P–AuBr of different dimensions.