Black phosphorene/SnSe van der Waals heterostructure as a promising anchoring anode material for metal-ion batteries

Black phosphorene (BP) is a glowing two-dimensional semiconducting layer material for cutting-edge microelectronics, with high carrier mobility and thickness-dependent band gap. Here, based on van der Waals (vdW)-corrected first-principles approaches, we investigated stacked BP/tin selenide (BP/SnSe) vdW heterostructure as an anode material for metal ion batteries, which exhibits a significant theoretical capacity, along with relatively durable binding strength compared to the constituent BP and SnSe monolayers. Our calculations demonstrated that the Li/Na adatom favors insertion into the interlayer region of BP/SnSe vdW heterostructure owing to synergistic interfacial effect, resulting in comparable diffusivity to the BP and SnSe monolayers. Subsequently, the theoretical specific capacities for Li/Na are found to be as high as 956.30 mAhg-1 and 828.79 mAhg-1, respectively, which could be attributed to the much higher storage capacity of Li/Na adatoms in the BP/SnSe vdW heterostructure. Moreover, the electronic structure calculations reveal that a large amount of charge transfer assists in semiconductor-to-metallic transition upon lithiation/sodiation, ensuring good electrical conductivity. These simulations verify that the BP/SnSe vdW heterostructure has immense potential for application in the design of metal-ion battery technologies.