Recently, flexible electrodes with biaxial/omnidirectional stretchability haveattracted significant attention. However, most existing pliable electrode materialscan be only stretched in one direction. In this work, an...Recently, flexible electrodes with biaxial/omnidirectional stretchability haveattracted significant attention. However, most existing pliable electrode materialscan be only stretched in one direction. In this work, an unexpected isotropic vander Waals （vdW） heterostructure is proposed, based on the assembly of two-dimensional crystals of anisotropic black phosphorene （BP） and transition metalcarbide （TIC2）. Using vdW-corrected density functional theory calculations, theBPFFiC2 vdW heterostructure was predicted to have excellent structural andmechanical stability, superior electrical conductivity, omnidirectional flexibility,and a high Li storage capacity. We have unraveled the physical origin of theexcellent stability, as well as the Li adsorption preferences of the lithiatedheterostructure, based on a three-step analysis of the stability of the Li-adsorptionprocesses. In addition, the BP/TiC2 vdW heterostructure can also be applied asthe anode material for flexible Na-ion batteries because of its high Na storagecapacity and strong Na binding. However, compared with Na adsorption, thecapacity is higher, and the adsorption energy is more negative for Li adsorption.Our findings provide valuable insights into the exploration of a rich variety ofvdW heterostructures for next-generation flexible energy storage devices.展开更多
文摘Recently, flexible electrodes with biaxial/omnidirectional stretchability haveattracted significant attention. However, most existing pliable electrode materialscan be only stretched in one direction. In this work, an unexpected isotropic vander Waals （vdW） heterostructure is proposed, based on the assembly of two-dimensional crystals of anisotropic black phosphorene （BP） and transition metalcarbide （TIC2）. Using vdW-corrected density functional theory calculations, theBPFFiC2 vdW heterostructure was predicted to have excellent structural andmechanical stability, superior electrical conductivity, omnidirectional flexibility,and a high Li storage capacity. We have unraveled the physical origin of theexcellent stability, as well as the Li adsorption preferences of the lithiatedheterostructure, based on a three-step analysis of the stability of the Li-adsorptionprocesses. In addition, the BP/TiC2 vdW heterostructure can also be applied asthe anode material for flexible Na-ion batteries because of its high Na storagecapacity and strong Na binding. However, compared with Na adsorption, thecapacity is higher, and the adsorption energy is more negative for Li adsorption.Our findings provide valuable insights into the exploration of a rich variety ofvdW heterostructures for next-generation flexible energy storage devices.
