Two-dimensional ScTe2 monolayer: An efficient anode material for sodium-ion battery and cathode material for lithium-ion and potassium-ion battery

Abstract

Improved electrode materials result in high power, quick charge/discharge, and efficient conduction of electricity in metal-ion batteries. In this regard, our density functional theory (DFT)-based investigation reveals that ScTe₂ monolayer exhibits essential features to function as an electrode material for metal-ion batteries (MIBs). The calculated minimum diffusion energy barriers for Li, Na and K are 0.32, 0.18, and 0.19 eV respectively which support an excellent charge/discharge rate for electrode materials. This system possesses a storage capacity of 357.27, 535.91, and 178.64 mAh/g with open-circuit voltage (OCV) amounting to 1.04, 0.88, and 1.96 V for Li, Na and K respectively. These findings provide valuable insights for designing high-performance electrodes, advancing next-generation metal-ion batteries having improved efficiency and energy density.