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High capacity lithium-ion battery anode using silicon-doped blue phosphorene
Micro and Nanostructures ( IF 2.7 ) Pub Date : 2020-12-28 , DOI: 10.1016/j.spmi.2020.106800
Junhua Hao , Zhengjia Wang , Yufang Wang

For ion batteries, the choice of electrode materials is very important. Over the years, it has attracted more and more attention. In this study, we propose a new anode material for the Li-ion batteries which is silicon-doped (Si-doped) blue phosphorene (BP). Using the first-principles calculation method, we study the geometry, adsorption energy, diffusion barrier, mechanical strength, specific capacity and charge transfer of lithium adsorbed on a single-layer Si-doped BP surface. The results show that the diffusion of Li in the armchair and zigzag directions on Si0·125P0.875 is 1.04 and 0.55 eV, while the diffusion in the armchair and zigzag directions on Si0·25P0.75 is 1.00 and 0.64 eV. Similarly, the theoretical specific capacities of the two Si-doped BP are 875 mAhg−1(Si0·125P0.875) and 886 mAhg−1(Si0·25P0.75), which are greater than the pure single-layer BP anode in a Li-ion battery. In addition, during the insertion or diffusion of Li, the structural integrity of Si-doped BP can be well maintained. Therefore, it can be concluded that Si-doped BP is an excellent candidate material for Li-ion battery anodes.



中文翻译:

使用硅掺杂的蓝色磷光体的高容量锂离子电池负极

对于离子电池,电极材料的选择非常重要。多年来,它吸引了越来越多的关注。在这项研究中,我们提出了一种用于锂离子电池的新型阳极材料,该材料是硅掺杂(Si掺杂)的蓝色磷(BP)。使用第一性原理计算方法,我们研究了单层掺硅BP表面吸附的锂的几何形状,吸附能,扩散势垒,机械强度,比容量和电荷转移。结果表明,Li在Si 0·125 P 0.875上的扶手椅和Z字形方向的扩散分别为1.04和0.55 eV,而在Si 0·25 P 0.75上的扶手椅和Z字形方向的扩散。是1.00和0.64 eV。同样,两个掺Si BP的理论比容量分别为875 mAhg -1(Si 0·125 P 0.875)和886 mAhg -1(Si 0·25 P 0.75),大于纯单层BP锂离子电池中的阳极。另外,在Li的插入或扩散期间,可以很好地保持Si掺杂的BP的结构完整性。因此,可以得出结论,掺杂Si的BP是锂离子电池阳极的极好的候选材料。

更新日期:2021-01-02
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