Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study

To suppress the volume expansion and thus improve the performance of antimonene as a promising anode for lithium-ion batteries, we have systematically studied the stability, structural and electronic properties of the antimonene capped with graphene (G/Sb heterostructure) upon the intercalation and...

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Main Authors: Ping Wu, Peng Li, Min Huang
Format: Article
Language:English
Published: MDPI AG 2019-10-01
Series:Nanomaterials
Subjects:
Online Access:https://www.mdpi.com/2079-4991/9/10/1430
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spelling doaj-310c225605f94b9596a8ad47816b3b9f2020-11-24T22:09:51ZengMDPI AGNanomaterials2079-49912019-10-01910143010.3390/nano9101430nano9101430Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles StudyPing Wu0Peng Li1Min Huang2School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, ChinaSchool of Electrical and Electronic Information, Shangqiu Normal University, Shangqiu 476000, ChinaKey Laboratory of Ferro and Piezoelectric Materials and Devices of Hubei Province, Faculty of Physics and Electronic Sciences, Hubei University, Wuhan 430062, ChinaTo suppress the volume expansion and thus improve the performance of antimonene as a promising anode for lithium-ion batteries, we have systematically studied the stability, structural and electronic properties of the antimonene capped with graphene (G/Sb heterostructure) upon the intercalation and diffusion of Li atoms by first-principles calculations based on van der Waals (vdW) corrected density functional theory. G/Sb exhibits higher Young&#8217;s modulus (armchair: 145.20, zigzag: 144.36 N m<sup>&#8722;1</sup>) and improved electrical conductivity (bandgap of 0.03 eV) compared with those of antimonene. Li favors incorporating into the interlayer region of G/Sb rather than the outside surfaces of graphene and antimonene of G/Sb heterostructure, which is caused by the synergistic effect. The in-plane lattice constants of G/Sb heterostructure expand only around 4.5%, and the interlayer distance of G/Sb increases slightly (0.22 &#197;) at the case of fully lithiation, which indicates that the capping of graphene on antimonene can effectively suppress the volumetric expansion during the charging process. Additionally, the hybrid G/Sb heterostructure has little influence on the migration behaviors of Li on the outside of graphene and Sb surfaces compared with their free-standing monolayers. However, the migration energy barrier for Li diffusion in the interlayer region (about 0.59 eV) is significantly affected by the geometry structure, which can be reduced to 0.34 eV simply by increasing the interlayer distance. The higher theoretical specific capacity (369.03 mAh g<sup>&#8722;1</sup> vs 208 mAh g<sup>&#8722;1</sup> for antimonene monolayer) and suitable open circuit voltage (from 0.11 V to 0.89 V) of G/Sb heterostructure are beneficial for anode materials of lithium-ion batteries. The above results reveal that G/Sb heterostructure may be an ideal candidate of anode for high recycling&#8722;rate and portable lithium-ion batteries.https://www.mdpi.com/2079-4991/9/10/1430graphene/antimonene heterostructure (g/sb)li adsorption propertiesdiffusion energy barriertheoretical specific capacityfirst-principles calculations
collection DOAJ
language English
format Article
sources DOAJ
author Ping Wu
Peng Li
Min Huang
spellingShingle Ping Wu
Peng Li
Min Huang
Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study
Nanomaterials
graphene/antimonene heterostructure (g/sb)
li adsorption properties
diffusion energy barrier
theoretical specific capacity
first-principles calculations
author_facet Ping Wu
Peng Li
Min Huang
author_sort Ping Wu
title Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study
title_short Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study
title_full Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study
title_fullStr Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study
title_full_unstemmed Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study
title_sort potential application of graphene/antimonene herterostructure as an anode for li-ion batteries: a first-principles study
publisher MDPI AG
series Nanomaterials
issn 2079-4991
publishDate 2019-10-01
description To suppress the volume expansion and thus improve the performance of antimonene as a promising anode for lithium-ion batteries, we have systematically studied the stability, structural and electronic properties of the antimonene capped with graphene (G/Sb heterostructure) upon the intercalation and diffusion of Li atoms by first-principles calculations based on van der Waals (vdW) corrected density functional theory. G/Sb exhibits higher Young&#8217;s modulus (armchair: 145.20, zigzag: 144.36 N m<sup>&#8722;1</sup>) and improved electrical conductivity (bandgap of 0.03 eV) compared with those of antimonene. Li favors incorporating into the interlayer region of G/Sb rather than the outside surfaces of graphene and antimonene of G/Sb heterostructure, which is caused by the synergistic effect. The in-plane lattice constants of G/Sb heterostructure expand only around 4.5%, and the interlayer distance of G/Sb increases slightly (0.22 &#197;) at the case of fully lithiation, which indicates that the capping of graphene on antimonene can effectively suppress the volumetric expansion during the charging process. Additionally, the hybrid G/Sb heterostructure has little influence on the migration behaviors of Li on the outside of graphene and Sb surfaces compared with their free-standing monolayers. However, the migration energy barrier for Li diffusion in the interlayer region (about 0.59 eV) is significantly affected by the geometry structure, which can be reduced to 0.34 eV simply by increasing the interlayer distance. The higher theoretical specific capacity (369.03 mAh g<sup>&#8722;1</sup> vs 208 mAh g<sup>&#8722;1</sup> for antimonene monolayer) and suitable open circuit voltage (from 0.11 V to 0.89 V) of G/Sb heterostructure are beneficial for anode materials of lithium-ion batteries. The above results reveal that G/Sb heterostructure may be an ideal candidate of anode for high recycling&#8722;rate and portable lithium-ion batteries.
topic graphene/antimonene heterostructure (g/sb)
li adsorption properties
diffusion energy barrier
theoretical specific capacity
first-principles calculations
url https://www.mdpi.com/2079-4991/9/10/1430
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AT pengli potentialapplicationofgrapheneantimoneneherterostructureasananodeforliionbatteriesafirstprinciplesstudy
AT minhuang potentialapplicationofgrapheneantimoneneherterostructureasananodeforliionbatteriesafirstprinciplesstudy
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