Comparative Studies on Monolayer and Bilayer Phosphorous as the Anodes of Li Ion Battery

Abstract

Recently, two-dimensional (2D) material developed rapidly and provided a wide application on the anode of the batteries, reducing the adverse effect of traditional ion batteries such as low capacity, short cycle life, slow charging and poor safety mainly coming from the use of graphite anode. The current report investigates the anode performances of phosphorus, a new 2D material in electrochemistry field, with monolayer and bilayer structure for Li ion batterys (LIBs) through density functional theory (DFT) calculations and gives a comparison on the Li ion valences, binding energies and open-circuit voltages between the two structures. The results indicate that bilayer phosphorus perform better as a novel anode due to the stronger adhesion to Li and lower barrier for ion diffusion. Furthermore, our research results illustrate a broad application prospect on the new anode inventions as well as reducing useless consumption on the batteries by the practice of bilayer phosphorus anode.