B3S monolayer: prediction of a high-performance anode material for lithium-ion batteries

Abstract

To mitigate the ever-growing global temperature rise, renewable energy is needed and use of fossil fuels has to be reduced on an urgent basis. Next-generation renewable energy technology demands electrode materials with suitable structural, electronic, and mechanical properties. Through particle swarm-intelligence and first-principles structure calculations, we have designed a new novel B₃S monolayer, which is dynamically, mechanically, and thermally stable and of higher cohesive energy compared to synthesized B₂S₃ thus ensuring the feasibility of experimental synthesis. As an anode material, the B₃S monolayer can be expected to have high performance with high storage capacity (1662 mA h g⁻¹), low open-circuit voltage (∼0.16 V) and a low lithium diffusion barrier (E_a < 0.4 eV). Furthermore, the metallicity of the B₃S monolayer is sustained after lithium adsorption, indicating good electrical conductivity and battery operating cycle. Our results clarify that these intriguing properties make B₃S monolayer an appealing candidate for anode material in lithium-ion batteries.