GeP(3)/NbX(2) (X=S, Se) Nano-Heterostructures: Promising Isotropic Flexible Anodes for Lithium-Ion Batteries with High Lithium Storage Capacity

[Image: see text] A new trend is emerging that flexible batteries will play an indispensable role in the progress of social science and technology. However, flexibility exists only in a single direction for the existing electrode material. Searching for flexible battery materials has attracted more and more attention from researchers. In this article, the lattice structural stability, electronic structure modulation, and the Li adsorption properties of the heterostructures designed by assembling GeP(3) and NbX(2) (X = S, Se) together were methodically explored based on van der Waals. We found that diffusion barrier of the GeP(3)/NbS(2) heterostructure with metallic properties is 0.21 eV for Li. It greatly improves the charge and discharge performance of the battery. The predicted heterostructure shows quite high theoretical specific capacity with 540.24 mA h/g, which is higher than the traditional graphite anode (372 mA h/g). It demonstrates superior isotropic flexibility with a considerable small Young’s modulus (151.98–159.02 N/m), which has promising application as flexible electrodes for rechargeable battery equipment.