Blue Phosphorene/MS2 (M = Nb, Ta) Heterostructures As Promising Flexible Anodes for Lithium-Ion Batteries

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• 作者：Qiong Peng ; Zhenyu Wang ; Baisheng Sa ; Bo Wu ; Zhimei Sun
• 刊名：ACS Applied Materials & Interfaces
• 出版年：2016
• 出版时间：June 1, 2016
• 年：2016
• 卷：8
• 期：21
• 页码：13449-13457
• 全文大小：599K
• 年卷期：0
• ISSN：1944-8252

文摘

The idea of forming van der Waals (vdW) heterostructures by integrating various two-dimensional materials breaks the limitation of the restricted properties of single material systems. In this work, the electronic structure modulation, stability, entire stress response and the Li adsorption properties of heterostructures by combining blue phosphorene (BlueP) and MS₂ (M = Nb, Ta) together were systematically investigated using first-principles calculations based on vdW corrected density functional theory. We revealed that BlueP/MS₂ vdW heterostructures possess good structural stability with negative formation energy, enhanced electrical conductivity, improved mechanical flexibility (ultimate strain >17%) and high-capacity (528.257 mAhg^–1 for BlueP/NbS₂). The results suggest that BlueP/NbS₂ and BlueP/TaS₂ heterostructures are ideal candidates used as promising flexible electrode for high recycling rate and portable lithium-ion batteries, which satisfy the requirement of next-generation flexible energy storage and conversion devices.