Black Phosphorus/V3C2 MXene Layered Heterostructure as a Sustainable Cathode Material for Li-Ion Battery: An Ab Initio Study

Layered heterostructures have been recognized as next generation cathode materials for ion batteries owing to their high mobility and ion loading capability. Herein, we report black phosphorus (BP)/MXene layered heterostructures (BP/V3C2, BP/V3C2N2, BP/V3C2O2, and BP/V3C2Cl2) and their computational investigation for Li-ion battery. First-principles calculations have been carried out for Li ion intercalation followed by computing open-circuit voltage (ranges from 1.08 to 2.17 V for BP/V3C2, 3.78 to 1.79 V for BP/V3C2N2, 2.97 to 2.04 V for BP/V3C2O2, and 1.84 to 2.12 V for BP/V3C2Cl2), adsorption energy (−1.87 eV per Li atom for BP/V3C2, −2.49 eV per Li-atom for BP/V3C2N2, −2.25 eV per Li atom for BP/V3C2O2, and −1.92 eV per Li-atom for BP/V3C2Cl2), and diffusion barrier. Notably, the optimized BP/V3C2 layered heterostructure exhibits 630.320 mAh g–1 Li storage capacity which is significantly higher than the earlier reported 2D cathode materials. Our simulated results indicate that BP/V3C2, BP/V3C2N2, BP/V3C2O2, and BP/V3C2Cl2 layered heterostructures can be considered as favorable cathode materials for sustainable Li-ion batteries.