title: Blue Phosphorene/MS2 (M = Nb, Ta) Heterostructures As Promising Flexible Anodes for Lithium-Ion Batteries.
abstract: The idea of forming van der Waals (vdW) heterostructures by integrating various two-dimensional materials breaks the limitation of the restricted properties of single material systems. In this work, the electronic structure modulation, stability, entire stress response and the Li adsorption properties of heterostructures by combining blue phosphorene (BlueP) and MS2 (M = Nb, Ta) together were systematically investigated using first-principles calculations based on vdW corrected density functional theory. We revealed that BlueP/MS2 vdW heterostructures possess good structural stability with negative formation energy, enhanced electrical conductivity, improved mechanical flexibility (ultimate strain >17%) and high-capacity (528.257 mAhg(-1) for BlueP/NbS2). The results suggest that BlueP/NbS2 and BlueP/TaS2 heterostructures are ideal candidates used as promising flexible electrode for high recycling rate and portable lithium-ion batteries, which satisfy the requirement of next-generation flexible energy storage and conversion devices.
authors.affiliation: Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University , Fuzhou 350100, P. R. China.|Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University , Fuzhou 350100, P. R. China.
authors.forename: Qiong
authors.initials: Q
authors.lastname: Peng
authors.affiliation: Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University , Fuzhou 350100, P. R. China.|Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University , Fuzhou 350100, P. R. China.
authors.forename: Zhenyu
authors.initials: Z
authors.lastname: Wang
authors.affiliation: Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University , Fuzhou 350100, P. R. China.|Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University , Fuzhou 350100, P. R. China.
authors.forename: Baisheng
authors.initials: B
authors.lastname: Sa
authors.affiliation: Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University , Fuzhou 350100, P. R. China.|Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University , Fuzhou 350100, P. R. China.
authors.forename: Bo
authors.initials: B
authors.lastname: Wu
authors.affiliation: School of Materials Science and Engineering, and Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University , Beijing 100191, P. R. China.
authors.forename: Zhimei
authors.initials: Z
authors.lastname: Sun
keywords: Li adsorption properties; electronic structures; first-principles calculations; flexible anodes; van der Waals heterostructures