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author:

Peng, Qiong (Peng, Qiong.) [1] | Wang, Zhenyu (Wang, Zhenyu.) [2] | Sa, Baisheng (Sa, Baisheng.) [3] (Scholars:萨百晟) | Wu, Bo (Wu, Bo.) [4] (Scholars:吴波) | Sun, Zhimei (Sun, Zhimei.) [5]

Indexed by:

EI Scopus SCIE

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/MS, 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.

Keyword:

electronic structures first-principles calculations flexible anodes Li adsorption properties van der Waals heterostructures

Community:

  • [ 1 ] [Peng, Qiong]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 2 ] [Wang, Zhenyu]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 3 ] [Sa, Baisheng]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 4 ] [Wu, Bo]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 5 ] [Peng, Qiong]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Peoples R China
  • [ 6 ] [Wang, Zhenyu]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Peoples R China
  • [ 7 ] [Sa, Baisheng]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Peoples R China
  • [ 8 ] [Wu, Bo]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Peoples R China
  • [ 9 ] [Sun, Zhimei]Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China
  • [ 10 ] [Sun, Zhimei]Beihang Univ, Ctr Integrated Computat Mat Engn, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China

Reprint 's Address:

  • 萨百晟 吴波

    [Sa, Baisheng]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China;;[Wu, Bo]Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China;;[Sa, Baisheng]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Peoples R China;;[Wu, Bo]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Peoples R China

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Source :

ACS APPLIED MATERIALS & 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 Discipline: MATERIALS SCIENCE;

ESI HC Threshold:324

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 170

SCOPUS Cited Count: 178

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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