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author:

Peng, Qiong (Peng, Qiong.) [1] | Wang, Zhenyu (Wang, Zhenyu.) [2] | Sa, Baisheng (Sa, Baisheng.) [3] | Wu, Bo (Wu, Bo.) [4] | Sun, Zhimei (Sun, Zhimei.) [5]

Indexed by:

EI

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. © 2016 American Chemical Society.

Keyword:

Anodes Calculations Density functional theory Electronic structure Electronic Waste Lithium-ion batteries Stability Van der Waals forces

Community:

  • [ 1 ] [Peng, Qiong]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou; 350100, China
  • [ 2 ] [Peng, Qiong]Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou; 350100, China
  • [ 3 ] [Wang, Zhenyu]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou; 350100, China
  • [ 4 ] [Wang, Zhenyu]Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou; 350100, China
  • [ 5 ] [Sa, Baisheng]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou; 350100, China
  • [ 6 ] [Sa, Baisheng]Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou; 350100, China
  • [ 7 ] [Wu, Bo]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou; 350100, China
  • [ 8 ] [Wu, Bo]Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou; 350100, China
  • [ 9 ] [Sun, Zhimei]School of Materials Science and Engineering, Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing; 100191, China

Reprint 's Address:

  • [sa, baisheng]key laboratory of eco-materials advanced technology (fuzhou university), fujian province university, fuzhou; 350100, china;;[sa, baisheng]multiscale computational materials facility, college of materials science and engineering, fuzhou university, fuzhou; 350100, china

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Source :

ACS Applied Materials and Interfaces

ISSN: 1944-8244

Year: 2016

Issue: 21

Volume: 8

Page: 13449-13457

7 . 5 0 4

JCR@2016

8 . 5 0 0

JCR@2023

ESI HC Threshold:324

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 178

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 7

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