Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 8, Issue 21, Pages 13449-13457Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.6b03368
Keywords
van der Waals heterostructures; electronic structures; Li adsorption properties; flexible anodes; first-principles calculations
Funding
- National Natural Science Foundation for Distinguished Young Scientists of China [51225205]
- National Natural Science Foundation of China [51171046, 61274005, 61504028]
- Research Fund for the Doctoral Program of Higher Education of China [20133514110006]
- Natural Science Foundation of Fujian Province [2014J01176, 2016J01216]
- Science Foundation of Department of Education of Fujian Province [JA15067]
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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/MS, 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.
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