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Nano Research

Article Title

Unexpected elastic isotropy in a black phosphorene/TiC2 van der Waals heterostructure with flexible Li-ion battery anode applications

Authors

Qiong Peng, Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China Key Laboratory of Eco-Materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, China
Kangming Hu, Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China Key Laboratory of Eco-Materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, China
Baisheng Sa, Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China Key Laboratory of Eco-Materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, China School of Materials Science and Engineering, and Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191, China
Jian Zhou, School of Materials Science and Engineering, and Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191, China
Bo Wu, Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China Key Laboratory of Eco-Materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou 350100, China
Xianhua Hou, Guangdong Engineering Technology Research Center of Efficient Green Energy and Environmental Protection Materials, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China
Zhimei Sun, School of Materials Science and Engineering, and Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing 100191, China

Keywords

van der Waals heterostructure, omnidirectional stretchability, Li adsorption, flexible anode, first-principles calculations

Abstract

ABSTRACT Recently, flexible electrodes with biaxial/omnidirectional stretchability have attracted significant attention. However, most existing pliable electrode materials can be only stretched in one direction. In this work, an unexpected isotropic van der Waals (vdW) heterostructure is proposed, based on the assembly of twodimensional crystals of anisotropic black phosphorene (BP) and transition metal carbide (TiC2). Using vdW-corrected density functional theory calculations, the BP/TiC2 vdW heterostructure was predicted to have excellent structural and mechanical stability, superior electrical conductivity, omnidirectional flexibility, and a high Li storage capacity. We have unraveled the physical origin of the excellent stability, as well as the Li adsorption preferences of the lithiated heterostructure, based on a three-step analysis of the stability of the Li-adsorption processes. In addition, the BP/TiC2 vdW heterostructure can also be applied as the anode material for flexible Na-ion batteries because of its high Na storage capacity and strong Na binding. However, compared with Na adsorption, the capacity is higher, and the adsorption energy is more negative for Li adsorption. Our findings provide valuable insights into the exploration of a rich variety of vdW heterostructures for next-generation flexible energy storage devices.

Graphical Abstract

Publisher

Tsinghua University Press

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