First-Principles Investigation of Metallic Zr2Se2C Nanosheets with High Potential for Li-Ion Battery Anodes

Abstract

Efficient energy sources are essential to meet the growing demand from households, electric vehicles, and portable devices. Thus, electrode materials with high capacity and safety are critical for battery advancement. Recently, metallic two-dimensional (2D) transition metal carbo-chalcogenides (TMCCs), such as Nb2X2C and Ta2X2C (X = S, Se), have shown promise for energy storage. In this context, we propose 2D Zr2Se2C as a novel Li-ion anode using first-principles calculations. This material exhibits favorable Li kinetics, with a low diffusion barrier of 0.20 eV. A single Li atom donates 0.23 e to the substrate, indicating an efficient charge/discharge rate. Moreover, Zr2Se2C can accommodate up to three Li layers on a double-sided scheme, yielding a high theoretical capacity of 456 mAh/g. An average open-circuit voltage of 0.53 V further supports its potential as an efficient TMCC-based anode.