Phosphorene-like SiP3 monolayer as a promising anode material for alkali metal ion batteries

The development of high-performance two-dimensional anode materials is the key to improve the performance of rechargeable alkali metal ion batteries (AMIBs). In this work, the basic properties of a phosphorene-like SiP 3 monolayer (P-SiP 3 ) and its feasibility as an anode material for AMIBs (AM = Li, Na, and K) are theoretically investigated by first-principles calculations. Our findings reveal that the Li, Na and K ions have low diffusion energy barriers (0.19 eV for Li ion, 0.22 eV for Na ion, and 0.18 eV for K ion) on P-SiP 3 monolayer. Furthermore, P-SiP 3 monolayer exhibits an average open circuit voltage (OCV) between 0 and 1 V and delivers ultra-high specific capacities of 886.13/1329.2/1329.2 mAh/g for Li, Na and K ion batteries, surpassing many traditional anode materials. These findings indicate that P-SiP 3 monolayer is a promising anode material for Li, Na and K ion batteries. • The feasibility of P-SiP 3 monolayer is studied for Li, Na and K ion batteries. • The P-SiP 3 monolayer shows low diffusion barriers. • The P-SiP 3 monolayer provides a high specific capacity for Li/Na/K ion. • The P-SiP 3 monolayer is a promising anode material for alkali metal ion batteries.