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Twistronics in tensile strained bilayer black phosphorus


In this work, by performing state-of-the-art first-principles methods combined with molecular dynamic (MD) simulation, we theoretically investigate the electronic and mechanical behaviours of small-angle twisted bilayer black phosphorus (tbBP) under uniaxial tensile deformation. The twistronics, namely the regulation of electronic properties by Moir\'{e} physics is demonstrated as the gene - the most crucial factor dominating not electronic but also mechanical behaviours of tensile deformed tbBPs. Compared to untwisted few-layer black phosphorus (utBP) with strong electronic sensitivity to geometric deformation, the existence of Moir\'{e} pattern in tbBPs leads to the spatial electronic localization, giving rise to the conservation of direct band gaps and stability of phonon limited carrier mobility under the tensile deformation along armchair direction. Moreover, during the fracture failure process, the nucleation of micro-cracks are preferentially detected at the transitional pattern boundary areas in tbBPs, which could be attributed to the intra-layer maldistribution of mechanical strengths in Moir\'{e} superlattices. The explorations of twistronics in tensile strained bilayer black phosphorus contribute to the better understanding of such Moir\'{e} superlattice structures and provide the insights for the design of new 2D van der Waals heterostructures in flexible nano-electronic devices.

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Article information

18 Mar 2020
13 May 2020
First published
14 May 2020

Nanoscale, 2020, Accepted Manuscript
Article type

Twistronics in tensile strained bilayer black phosphorus

P. Kang, W. Zhang, V. Michaud-Rioux, X. Wang, J. Yun and H. Guo, Nanoscale, 2020, Accepted Manuscript , DOI: 10.1039/D0NR02179B

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