期刊
NANO LETTERS
卷 15, 期 3, 页码 1691-1697出版社
AMER CHEMICAL SOC
DOI: 10.1021/nl504336h
关键词
Phosphorene; lithium adsorption; directional diffusion; lithium battery
类别
资金
- A*STAR Computational Resource Centre
- National Natural Science Foundation of China [11304214]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
Density functional theory calculations have been performed to investigate the binding and diffusion behavior of Li in phosphorene. Our studies reveal the following findings: (1) Li atom forms strong binding with phosphorus atoms and exists in the cationic state; (2) the shallow energy barrier (0.08 eV) of Li diffusion on monolayer phosphorene along zigzag direction leads to an ultrahigh diffusivity, which is estimated to be 10(2) (10(4)) times faster than that on MoS2 (graphene) at room temperature; (3) the large energy barrier (0.68 eV) along armchair direction results in a nearly forbidden diffusion, and such strong diffusion anisotropy is absent in graphene and MoS2; (4) a remarkably large average voltage of 2.9 V is predicted in the phosphorene-based Li-ion battery; and (5) a semiconducting to metallic transition induced by Li intercalation of phosphorene gives rise to a good electrical conductivity, ideal for use as an electrode. Given these advantages, it is expected that phosphorene will present abundant opportunities for applications in novel electronic device and lithium-ion battery with a high rate capability and high charging voltage.
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