Exploring a novel two-dimensional metallic Y4C3 sheet applied as an anode material for sodium-ion batteries

As novel “post lithium-ion batteries” and promising alternatives to lithium-ion batteries (LIBs) suffering from the limited Li resources, sodium-ion batteries (SIBs) are nowadays emerging and show bright prospects in large-scale energy storage applications due to abundant Na resources. However, a lack of suitable anode materials has become a key obstacle for the development of SIBs. Here we explore the potential of the two-dimensional (2D) Y–C space and identify a novel anode material for SIBs, a new Y4C3 sheet with Pm1 crystal symmetry, by means of first-principles swarm structure calculations. This Y4C3Pm1 structure has rather good kinetic and thermodynamic stability, possesses intrinsic metallicity, and remains metallic after adsorbing Na atoms, ensuring good electrical conductivity during the SIB cycle. Remarkably, a Y4C3 sheet as an anode for SIBs possesses the essential properties of a high specific capacity (∼752 mA h g−1), a low barrier energy (∼0.1 eV), and suitable open-circuit voltage (0–0.15 V). These characteristics are comparable and even superior to those of another known 2D Y2C anode material, indicating that the Y4C3 sheet can act as an appealing new candidate as an anode material for SIBs and offering new insights into the 2D Y–C space.