Research on Two-Dimensional Graphene/VS2/BN Van Der Waals Multilayer Heterostructure as Anode Material of LIBs

被引：0
|
作者：
Wu H. [1 ]
Tang G.-P. [1 ]
Xiao S.-C. [1 ]
Fan Z.-Q. [1 ]
机构：
[1] School of Physics and Electronic Science, Changsha University of Science and Technology, Hunan, Changsha
来源：
Tien Tzu Hsueh Pao/Acta Electronica Sinica | 2024年 / 52卷 / 05期
基金：
中国国家自然科学基金;
关键词：
adsorption energy; energy band; graphene; heterojunction; li-ion battery; open circuit voltage;
D O I：
10.12263/DZXB.20230202
中图分类号：
学科分类号：
摘要：
In this paper, single-layer Graphene, single-layer VS2 and single-layer BN were synthesized into Graphene/ VS2/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 combining it with different amounts of lithium. Graphene/VS2/BN van der Waals three-layer heterostructure has a formation energy of -0.33 eV/Å2, which has strong stability and can be synthesized theoretically. At the same time, the in-plane stiffness of Graphene/VS2/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 VS2 (82.5 N/m), and it has good mechanical properties. The adsorption energy (-5~ - 2 eV) of Li adsorbed on the surface and interface of Graphene/VS2/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 different surfaces and interfaces of Graphene/VS2/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/VS2/BN van der Waals three-layer heterostructure has a broad prospect in anode electrode materials of LIBs. © 2024 Chinese Institute of Electronics. All rights reserved.
引用
收藏
页码：1543 / 1552
页数：9
相关论文
共 38 条
  • [1] ZHANG F F, WAN L, CHEN J T, Et al., Crossed carbon skeleton enhances the electrochemical performance of porous silicon nanowires for lithium ion battery anode, Electrochimica Acta, 280, pp. 86-93, (2018)
  • [2] DING S K, CHENG W, ZHANG L M, Et al., Organic molecule confinement reaction for preparation of the Sn nanoparticles@graphene anode materials in Lithium-ion battery, Journal of Colloid and Interface Science, 589, pp. 308-317, (2021)
  • [3] BAHARI Y, MORTAZAVI B, RAJABPOUR A, Et al., Application of two-dimensional materials as anodes for rechargeable metal-ion batteries: A comprehensive perspective from density functional theory simulations, Energy Storage Materials, 35, pp. 203-282, (2021)
  • [4] MASSICOTTE M, SOAVI G, PRINCIPI A, Et al., Hot carriers in graphene - fundamentals and applications, Nanoscale, 13, 18, pp. 8376-8411, (2021)
  • [5] BLASE X, RUBIO A, LOUIE S G, Et al., Quasiparticle band structure of bulk hexagonal boron nitride and related systems, Physical Review. B, Condensed Matter, 51, 11, pp. 6868-6875, (1995)
  • [6] TANG C M, ZHANG M Z, ZHANG K X, Et al., Promising anode material BN/VS<sub>2</sub> heterostructure for the Li-ion battery: The first-principles study, Applied Surface Science, 564, (2021)
  • [7] XIAO D, LIU G B, FENG W X, Et al., Coupled spin and valley physics in monolayers of MoS<sub>2</sub> and other group-VI dichalcogenides[J], Physical Review Letters, 108, 19, (2012)
  • [8] ASADI Y., Structural NOURBAKHSH Z., electronic, mechanical, thermodynamic, and linear and nonlinear optical properties of MoS<sub>2</sub>, MoSe<sub>2</sub>, and their MoS<sub>2</sub>xSe<sub>2</sub>(1 - x) alloys: Ab initio calculations, Journal of Electronic Materials, 48, 12, pp. 7977-7990, (2019)
  • [9] FOROUZANDEH P, PILLAI S C., Two-dimensional (2D) electrode materials for supercapacitors, Materials Today: Proceedings, 41, pp. 498-505, (2021)
  • [10] CHERUSSERI J, CHOUDHARY N, SAMBATH KU-MAR K, Et al., Recent trends in transition metal dichalco-genide based supercapacitor electrodes, Nanoscale Horizons, 4, 4, pp. 840-858, (2019)
1234