对二维Graphene/VS_(2)/BN范德华多层异质结构作为LIBs的阳极材料的相关研究  

Research on Two-Dimensional Graphene/VS_(2)/BN Van Der Waals Multilayer Heterostructure as Anode Material of LIBs

作　　者：伍虎 唐贵平[1] 肖事成 范志强[1] WU Hu;TANG Gui-ping;XIAO Shi-cheng;FAN Zhi-qiang(School of Physics and Electronic Science,Changsha University of Science and Technology,Changsha,Hunan 410014,China)

机构地区：[1]长沙理工大学物理与电子科学学院,湖南长沙410014

出　　处：《电子学报》2024年第5期1543-1552,共10页Acta Electronica Sinica

基　　金：国家自然科学基金(No.12074046)。

摘　　要：通过范德华尔斯作用将单层石墨烯(Graphene)、单层二硫化钒(VS2)和单层氮化硼(BN)构建成Graphene/VS2/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-0.33 e V/A2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(-5~-2 e V)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 e V),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.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 combining it with different amounts of lithium.Graphene/VS_(2)/BN van der Waals three-layer heterostructure has a formation energy of-0.33 eV/A^(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(-5~-2 eV)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 different 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：石墨烯 异质结 吸附能 开路电压 能带 锂离子电池 

分 类 号：TN403[电子电信—微电子学与固体电子学]