High performance of a vacancy-defected B3C2N3 nanosheets for lithium storage in Li-ion batteries: A first-principles study

Abstract

This current study, utilizing DFT calculations, investigates the viability of employing a vacancy-defected B₃C₂N₃ monolayer as an anode material in LIBs. The study delves into the optimized configurations for lithium interaction with vacancy-defected B₃C₂N₃ monolayers (V_B, V_C, and V_N). These configurations exhibit the stability of lithium atoms at the center of the vacancy in the Li-V_B, Li-V_C, and Li-V_N structures, with corresponding adsorption energies of −4.45, −5.76, and −3.56 eV, respectively. The V_C structure demonstrates slightly higher stability in comparison to the V_B and V_N structures. The vacancy-defected B₃C₂N₃ monolayer (V_C) has specifically employed to enhance lithium adsorption and storage capabilities, with the potential to adsorb up to 19 Li atoms. Sequential loading of Li atoms onto the V_C configuration reveals that the V_C structure attains a maximum specific capacity of 1334 mAh/g. An examination of the density of states and band structure indicates that the V_C surface consistently exhibits strong metallic characteristics during the lithiation process. Ab initio molecular dynamics (AIMD) calculations have carried out to assess the thermal stability of the V_C-B₃C₂N₃ monolayer and the 19Li-V_C complex in the NVT ensemble. The outcomes of this study suggest that the vacancy-defected B₃C₂N₃ monolayer shows promise in Li atom storage for potential applications in LIBs.