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Research on Two-Dimensional Graphene/VS2/BN Van Der Waals Multilayer Heterostructure as Anode Material of LIBs
- ACTA ELECTRONICA SINICA Vol. 52, Issue 5, Pages: 1543-1552(2024)
- 作者机构：
长沙理工大学物理与电子科学学院，湖南长沙 410014
- 作者简介：
- 基金信息：National Natural Science Foundation of China(12074046)
DOI：10.12263/DZXB.20230202
CLC： TN403;Received：06 March 2023，
Revised：2023-11-21，
Published：25 May 2024
- 稿件说明：
移动端阅览
伍虎, 唐贵平, 肖事成, 等. 对二维Graphene/VS2/BN范德华多层异质结构作为LIBs的阳极材料的相关研究[J]. 电子学报, 2024, 52(05): 1543-1552.
WU Hu, TANG Gui-ping, XIAO Shi-cheng, et al. Research on Two-Dimensional Graphene/VS2/BN Van Der Waals Multilayer Heterostructure as Anode Material of LIBs[J]. Acta Electronica Sinica, 2024, 52(05): 1543-1552.
伍虎, 唐贵平, 肖事成, 等. 对二维Graphene/VS2/BN范德华多层异质结构作为LIBs的阳极材料的相关研究[J]. 电子学报, 2024, 52(05): 1543-1552. DOI：10.12263/DZXB.20230202
WU Hu, TANG Gui-ping, XIAO Shi-cheng, et al. Research on Two-Dimensional Graphene/VS2/BN Van Der Waals Multilayer Heterostructure as Anode Material of LIBs[J]. Acta Electronica Sinica, 2024, 52(05): 1543-1552. DOI：10.12263/DZXB.20230202
摘要
通过范德华尔斯作用将单层石墨烯（Graphene）、单层二硫化钒（VS
2
）和单层氮化硼（BN）构建成Graphene/VS
2
/BN范德华三层异质结构，并将其与不同数量的锂结合，研究了其作为锂离子电池（Li-Ion Batterys，LIBs）中阳极电极材料的可行性.Graphene/VS
2
/BN范德华三层异质结构具有
<math id="M1"><mo>-</mo><mn mathvariant="normal">0.33</mn></math>
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=61953825&type=
2.28600001
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=61953816&type=
7.36600018
eV/Å
2
的形成能，具有较强的稳定性，理论上可实现合成.同时，计算了Graphene/VS
2
/BN范德华异质结构的平面内刚度，得出的杨氏模量（
Y
）为886.88 N/m，高于单层VS
2
的
Y
（82.5 N/m），具有较好的力学性能.Graphene/VS
2
/BN范德华三层异质结构表面和界面上吸附Li的吸附能（
<math id="M2"><mo>-</mo><mn mathvariant="normal">5</mn><mo>~</mo><mo>-</mo><mn mathvariant="normal">2</mn><mtext> </mtext><mi mathvariant="normal">e</mi><mi mathvariant="normal">V</mi></math>
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=61953829&type=
2.70933342
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=61953830&type=
14.30866718
）远大于相应单层的吸附能，表明其对Li具有较好的吸附性能. Li在Graphene/VS
2
/BN范德华三层异质结构的不同表面和界面处迁移时的扩散势垒非常小（0.3~0.6 eV），对电池速率性能极为有利.Graphene/VS
2
/BN范德华三层异质结构在LIBs的阳极电极材料方面的应用具有广泛的前景.
Abstract
In this paper
single-layer Graphene
single-layer VS
2
and single-layer BN were synthesized into Graphene/VS
2
/BN van der Waals heterostructure by van der Waals interaction
and the feasibility of using it as anode electrode material in li-ion batterys (LIBs) was studied by combin
ing it with different amounts of lithium. Graphene/VS
2
/BN van der Waals three-layer heterostructure has a formation energy of
<math id="M3"><mo>-</mo><mn mathvariant="normal">0.33</mn></math>
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=61953833&type=
2.28600001
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=61953840&type=
7.36600018
eV/Å
2
which has strong stability and can be synthesized theoretically. At the same time
the in-plane stiffness of Graphene/VS
2
/BN van der waals heterostructure is also calculated
and the Young’s modulus (Y) is 886.88 N/m
which is higher than that of single-layer VS
2
(82.5 N/m)
and it has good mechanical properties. The adsorption energy (
<math id="M4"><mo>-</mo><mn mathvariant="normal">5</mn><mo>~</mo><mo>-</mo><mn mathvariant="normal">2</mn><mtext> </mtext><mi mathvariant="normal">e</mi><mi mathvariant="normal">V</mi></math>
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=61953843&type=
2.70933342
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=61953854&type=
14.13933277
) of Li adsorbed on the surface and interface of Graphene/VS
2
/BN van der Waals three-layer heterostructure is much larger than that of the corresponding monolayer
which indicates that it has good adsorption performance for Li. When Li migrates at differe
nt surfaces and interfaces of Graphene/VS
2
/BN van der Waals three-layer heterostructure
the diffusion barrier is very small (0.3~0.6 eV)
which is extremely beneficial to the battery rate performance. Our research shows that the Graphene/VS
2
/BN van der Waals three-layer heterostructure has a broad prospect in anode electrode materials of LIBs.
关键词
Keywords
references
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