| Abstract Scope |
Lately, 2D MXenes have become promising materials for electrodes in Li-ion batteries (LIBs) due to its good mechanical and electronic properties. By functionalizing different elements on two opposite surfaces of a MXene layer to form 2D Janus MXenes, instinct materials properties can be linked together, facilitating the realization of versatile functions and expansion of applications. However, precise control of functionalization using experimental approaches is indeed challenging. Therefore, this work applies density functional theory (DFT) calculations to explore the promising Janus Zr-based MXenes for electrode materials in LIBs. Here Zr<sub>2</sub>CXT with various surface elements (O, S, Se, and Te) are studied, and their essential properties such as the dynamical stability, electronic properties, and diffusion barrier, are calculated. It is found that the creation of Janus structures enhances the electronic properties of Zr-based MXenes while maintaining their superior mechanical properties, rendering the materials more suitable for use as electrodes in LIBs. |