Transition metal Si-chalcogenides: a new two-dimensional anode material for Na-ion batteries.

Sodium (Na) ion batteries (SIB) hold great importance in energy storage due to their potential to offer a sustainable and cost-effective alternative to traditional lithium-ion batteries. Na is abundantly available and less expensive than lithium, making it an attractive option for large-scale energy storage applications. In the present work, we have predicted a series of 2D transition metal (TM) Si-chalcogenides (TMSiCs), TMXSi (TM = Ta, Nb and X = S, Se), which exhibit metallic characteristics. All these materials are dynamically stable, but only TaSSi, TaSeSi and NbSeSi are thermally stable even at an elevated temperature of 400 K. Through first-principles calculations, we show that TaSSi, TaSeSi and NbSeSi are promising anode materials for SIB. These materials have a low Na migration barrier in the range of 0.13 to 0.17 eV, which could enhance the cycling performance of the SIB. The calculated average open circuit voltage (OCV) is small, 0.48, 0.4 and 0.47 V for TaSSi, TaSeSi and NbSeSi, respectively, which suggests the possibility of higher output voltage and larger energy density of the battery. The maximum Na ion capacities for TaSSi, TaSeSi and NbSeSi are calculated to be 206.6, 171.3 and 252.4 mA h g, respectively. Our results could provide fundamental insights into TMXSi for energy storage applications.