Two-dimensional PC3 monolayer as promising hosts of Li-ion storage: A first-principles calculations study

One of the main challenges in the development of lithium-ion batteries (LIBs) is the search for appropriate anodes with high performance. In this paper, using first-principles calculations, we systematically explored the feasibility of utilizing the PC3 monolayer as anode materials for LIBs. Our results of phonon spectrum and ab initio molecular dynamics show the PC3 monolayer exhibits excellent dynamical and thermal stability, possesses exceptional electrical properties and satisfies the necessary requirements for anode materials. The computational results indicate that, upon the adsorption of lithium-ions, the PC3 monolayer retains its rigidity and conductivity. Most remarkably, it exhibits a high storage capacity for lithium-ions, measuring up to 1200 mAh/g, which outperforms many other anode materials. Band structures and density of states plots reveal that following the adsorption of lithium-ions, the system always maintains metallic properties, offering a favorable condition for the diffusion of stored electrons. From the climbing image-nudged elastic-band (CI-NEB) method, the adsorbed lithium-ions exhibit a low migration energy of 0.16 eV, thereby facilitating efficient charge/discharge rates. In addition, the PC3 monolayer also has a moderate open-circuit voltage (0.29 eV), making it a promising candidate for lithium-ion batteries. This comprehensive study validates the potential of the two-dimensional PC3 monolayer as a suitable material for lithium-ion batteries and offers a new strategy about energy storage.