Theoretical investigation of strain-engineered WSe2 monolayers as anode material for Li-ion batteries

doi:10.1016/j.jallcom.2019.07.040

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	Theoretical investigation of strain-engineered WSe2 monolayers as anode material for Li-ion batteries
	J.Rehman; R.Ali; N.Ahmad; X.D.Lv; C.L.Guo
刊名	Journal of Alloys and Compounds
	2019
卷号	804 页码:370-375
关键词	2D materials,LIBs,Adsorption,Diffusion,Tensile strain,transition-metal dichalcogenides,electrode materials,crystalline wse2,mono layers,lithium,energy,adsorption,chemistry,graphene,storage,Chemistry,Materials Science,Metallurgy & Metallurgical Engineering
ISSN号	0925-8388
DOI	10.1016/j.jallcom.2019.07.040
英文摘要	It poses a great challenge to design anode materials with large capacity, excellent cyclic stability and high rate performance. In this paper, through first principle calculations, we computed electronic properties of monolayer WSe2 with and without strain effects. Our results show that the electronic band gap decreases with strain percent. At 0% tensile strain the value of the band gap is 1.4 eV while at 10% tensile strain the band gap decreases to 0.7 eV. Therefore, the strain effect enhances the electronic conductivity and leads to an increase in the charge carrier transport. In addition, our predictions show that the adsorption energy increases with the strain. Finally, we computed the diffusion barrier for the migration of Li on the surface of a strain engineered WSe2 monolayer. The lower barrier energy (0.24 eV) reveals that Li can easily overcome this barrier. Our results show that the strain-engineered WSe 2 monolayers are promising anode material for Li-ion battery. (C) 2019 Elsevier B.V. All rights reserved.
语种	英语
内容类型	期刊论文
源URL	[http://ir.ciomp.ac.cn/handle/181722/63096]
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	J.Rehman,R.Ali,N.Ahmad,et al. Theoretical investigation of strain-engineered WSe2 monolayers as anode material for Li-ion batteries[J]. Journal of Alloys and Compounds,2019,804:370-375.
APA	J.Rehman,R.Ali,N.Ahmad,X.D.Lv,&C.L.Guo.(2019).Theoretical investigation of strain-engineered WSe2 monolayers as anode material for Li-ion batteries.Journal of Alloys and Compounds,804,370-375.
MLA	J.Rehman,et al."Theoretical investigation of strain-engineered WSe2 monolayers as anode material for Li-ion batteries".Journal of Alloys and Compounds 804(2019):370-375.