Blue Phosphorene/MS2 (M = Nb, Ta) Heterostructures As Promising Flexible Anodes for Lithium-Ion Batteries - Details

author：

Peng, Q. (Peng, Q..) ^[1] | Wang, Z. (Wang, Z..) ^[2] | Sa, B. (Sa, B..) ^[3] | Wu, B. (Wu, B..) ^[4] | Sun, Z. (Sun, Z..) ^[5]

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Scopus

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：

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

Community：

[ 1 ] [Peng, Q.]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 2 ] [Peng, Q.]Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
[ 3 ] [Wang, Z.]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 4 ] [Wang, Z.]Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
[ 5 ] [Sa, B.]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 6 ] [Sa, B.]Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
[ 7 ] [Wu, B.]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 8 ] [Wu, B.]Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou, 350100, China
[ 9 ] [Sun, Z.]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, B.]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou UniversityChina

Email：

bssa@fzu.edu.cn

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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

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WoS CC Cited Count：

SCOPUS Cited Count： 178

ESI Highly Cited Papers on the List： 0 Unfold All

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Chinese Cited Count：

30 Days PV： 3

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