Exploring the anodic performance of InSnPS/GaGeAsSe heterostructure as an ultra-high rate rechargeable Li ion battery via first-principles study

Because heterostructures have a layered structure, a large surface area, and several accommodating sites, they efficiently maximize the characteristics of rechargeable Li-ion batteries (LIBs). Based on density functional theory calculations, the electrochemical, electronic, diffusion, adsorption, and mechanical properties of InSnPS/GaGeAsSe heterostructure as anode material for LIB are investigated in this work. The predicted 2D heterostructure has a mechanically and dynamically stable structure with a small lattice mismatch (2.92%). The InSnPS/GaGeAsSe effectively isolates the electrons and holes at the interface by creating a staggered type II band alignment, extending the carrier lifetime. Additionally, the InSnPS/GaGeAsSe heterostructure has low average open circuit voltages of 0.69 V and a storage capacity of 483.38 mAh^g–1 because of its energetically advantageous adsorption of five layers of Li atoms. The remarkable charge–discharge capabilities of the InSnPS/GaGeAsSe are demonstrated by the low activation barrier of 0.23 eV, which illustrates the quicker mobility of Li ions. Considering the high theoretical specific capacities, low diffusion energy barriers, strong adsorption properties, structural integrity and low open circuit voltages, the InSnPS/GaGeAsSe heterostructure is predicted to be the preferable anode material for LIBs.