Mechanical Properties, Electronic Structures, and Potential Applications in Lithium Ion Batteries: A First-Principles Study toward SnSe2 Nanotubes

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• 作者：Chongyi Ling ; Yucheng Huang ; Hai Liu ; Sufan Wang ; Zhen Fang ; Lixin Ning
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：December 4, 2014
• 年：2014
• 卷：118
• 期：48
• 页码：28291-28298
• 全文大小：471K
• ISSN：1932-7455

文摘

First-principles calculations were carried out to investigate the mechanical and electronic properties as well as the potential application of SnSe₂ nanotubes. It was found that the mechanical properties are closely dependent on diameter and chirality: the Young鈥檚 modulus (Y) increases with the enlargement of diameter and converges to the monolayer limit when the diameter reaches a certain degree; with a comparable diameter, the armchair nanotube has a larger Young鈥檚 modulus than the zigzag one. The significantly higher Young鈥檚 modulus of SnSe₂ nanotubes with the larger diameter demonstrates that the deformation does not easily occur, which is beneficial to the application as anode materials in lithium ion batteries because a large volume expansion during charge鈥揹ischarge cycling will result in serious pulverization of the electrodes and thus rapid capacity degradation. On the other hand, band structure calculations unveiled that SnSe₂ nanotubes display a diversity of electronic properties, which are also diameter- and chirality-dependent: armchair nanotubes (ANTs) are indirect bandgap semiconductors, and the energy gaps increase monotonously with the increase of tube diameter, while zigzag nanotubes (ZNTs) are metals. The metallic SnSe₂ ZNTs exhibit terrific performance for the adsorption and diffusion of Li atom, thus they are very promising as anode materials in the Li-ion batteries.