Rational design of a PC3 monolayer: A high-capacity, rapidly charging anode material for sodium-ion batteries

Abstract

Sodium-ion batteries (SIBs) have received a great deal of attention as an alternative to lithium-ion batteries due to their intrinsic safety and sodium's earth abundance. The major scientific challenge for a competitive sodium-ion battery technology is development of highly efficient anode materials. The stability of carbon materials and high specific capacity of phosphorus materials motivate us to examine carbon-phosphorus solid solutions as anode materials. Here, we rationally designed a puckered honeycomb structure of an ideal anode material, PC3 monolayer. According to first-principles calculations, this material has not only a high storage capacity of 1200 mA h g(-1), but also an ultra-low sodium diffusion energy barrier (E-a = 0.05 eV) and open-circuit voltage (0.41 V). The unique spatial arrangement of the hexagon rings (C-6, P2C4) makes PC3 monolayer a very promising anode material for SIBs. (C) 2019 Elsevier Ltd. All rights reserved.