Enhanced nonlinear optical response of graphene-based nanoflake van der Waals heterostructures

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Department of Physics


The nonlinear optical properties of van der Waals bilayer heterostructures composed of graphene/h-BN and graphene/phosphorene nanoflakes are investigated using time-dependent density functional theory. Our calculated results show a significant enhancement of the first-hyperpolarizability value,βin heterostructures relative to the pristine nanoflakes atλ= 1064 nm. The calculated enhancement in optical nonlinearity mainly results from in-plane anisotropy induced by the interlayer electronic coupling between the adjacent nanoflake layers; a higher degree of anisotropy is induced by puckered phosphorene compared to atomically flat h-BN yieldingχ(2)value corresponding to the second harmonic generation of ∼50 pm V−1in the zigzag graphene/phosphorene bilayer heterostructure. The calculated results clearly show that graphene-based nanoflake heterostructures giving large NLO coefficients together with high electron mobility of these materials offer new opportunities as candidate materials of choice for next-generation photonics and integrated quantum technologies.

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© The Royal Society of Chemistry 2021. Publisher’s version of record: https://doi.org/10.1039/d0ra09636a

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RSC Advances