ArXiv · 2026
Based on the tight-binding model and the semiconductor Bloch equations, this work systematically reveals the microscopic mechanism of strain engineering in turning of third-harmonic generation (THG) in monolayer black phosphorene (BP). % The results show that under strain-free conditions, monolayer BP exhibits significant in-plane anisotropy, and its dominant susceptibility component reaches a maximum of χ^((3);xxxx) = 1.8 × 10⁻¹⁷ m²/V², agreeing well with the experimental results. % By applying uniaxial and biaxial strains along the armchair (x), zigzag (y), and out-of-plane (z) directions, we find that the THG response presents strong direction dependence and unique spectral shifting behaviors: in-plane compressive strain and out-of-plane tensile strain both significantly enhance the THG conductivity and induce a redshift, whereas in-plane tensile strain and out-of-plane compression lead to suppression and a blueshift, with the tuning efficiency following the order of z > y > x. The microscopic origin of these phenomena is identified as the synergistic modulation of the bandgap and Berry connection by strain. % Furthermore, the synergistic or competitive effects of biaxial strain further enrich the manipulation of THG signals. % Strain engineering can serve as an effective strategy for dynamically controlling nonlinear optical processes in two-dimensional materials, and it also lays a theoretical foundation for the development of high-performance reconfigurable infrared photonic devices.
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