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 (VB, VC, and VN). These configurations exhibit the stability of lithium atoms at the center of the vacancy in the Li-VB, Li-VC, and Li-VN structures, with corresponding adsorption energies of −4.45, −5.76, and −3.56 eV, respectively. The VC structure demonstrates slightly higher stability in comparison to the VB and VN structures. The vacancy-defected B3C2N3 monolayer (VC) 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 VC configuration reveals that the VC structure attains a maximum specific capacity of 1334 mAh/g. An examination of the density of states and band structure indicates that the VC 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 VC-B3C2N3 monolayer and the 19Li-VC 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.
