Exploring lithium storage on pristine and vacancy-defected B۳C۲N۳ monolayer using DFT simulations

The study focused on exploring the potential of using a vacancy-defected B۳C۲N۳ monolayer as an anode material for lithium-ion batteries (LIBs) through Density Functional Theory (DFT) calculations. We identify optimal configurations of Li-vacancy-defected B۳C۲N۳ monolayers (VB, VC, and VN). These configurations demonstrated the stability of the lithium atom at the center of the vacancy in the Li-VB, Li-VC, and Li-VN structures, with corresponding binding energies (Eb) of -۴.۴۵, -۵.۷۶, and -۳.۵۶ eV, respectively. The vacancy-defected B۳C۲N۳ monolayer (VC) was specifically utilized to enhance lithium adsorption and storage properties. Moreover, the VC monolayer can adsorb up to ۱۹ Li atoms. To assess the thermal stability, molecular dynamics simulations were conducted in the NVT ensemble for both the VC monolayer and the ۱۹Li-VC complex. These findings suggest that the vacancy-defected B۳C۲N۳ monolayer shows promise as an anode material for LIBs.