BlueP encapsulated Janus MoSSe as a promising heterostructure anode material for LIBs

Abstract

In this work, the significance of BlueP–Janus MoSSe heterostructures in LIBs is explored in detail by using density functional theory calculations. The Janus MoSSe possesses two different atomic layers, and hence two different heterostructures, BlueP–SMoSe and BlueP–SeMoS, are taken into account. The heterostructure formation energies are computed to check their stability. Besides, ab initio molecular dynamics simulations and phonon studies are done to check their thermal and dynamical stabilities, respectively. The adsorption and diffusion of Li at different surfaces of both the heterostructures are calculated. Our study reveals that the heterostructures show strong Li intercalation capability with ultrafast Li diffusion barrier energies. The electronic properties of the lithiated heterointerfaces are also explored. Both the heterostructures can hold a maximum of two layers of Li ions on each side of both BlueP and MoSSe to give a large storage capacity, signifying their extraordinary potential to be appropriate as an anode material for Li-ion batteries. Additionally, due to their strong mechanical strength, the 2D BlueP–Janus MoSSe heterostructures can withstand massive volume expansion during the lithiation–delithiation reaction, which is remarkably beneficial for manufacturing flexible anodes. Based on the above findings, the newly designed heterostructures are expected to open a new avenue for the next generation of electronic devices.