Symmetry-Based Design Rules for Second-Harmonic Generation in Stacked and Twisted MoS2 Bilayers
Abstract
Understanding how stacking controls the nonlinear optical response of two-dimensional materials is key to designing van der Waals heterostructures with tailored functionalities. Here, we establish a comprehensive symmetry-based framework mapping the structural configuration of MoS2 bilayers across four point groups (D3h, D3d, C3v, C3) to their second-order susceptibility tensor chi^(2). Using group-theory arguments benchmarked against first-principles response-function calculations, we demonstrate how symmetry breaking controls the activation and suppression of individual tensor elements in these systems. We show that the emergence of the in-plane component chi_xxx in twisted configurations (C3 group) induces a rigid azimuthal rotation of the second-harmonic generation polar lobes, which remains frequency-independent across the entire optical spectrum, locking to half of the structural twist angle. Our findings establish a direct, wavelength-independent optical route for twist-angle determination and provide a clear roadmap for engineering nonlinear optical responses in two-dimensional materials.
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BibTeX
@misc{patra2026symmetrybased,
title = {{Symmetry-Based Design Rules for Second-Harmonic Generation in Stacked and Twisted MoS2 Bilayers}},
author = {Sumanti Patra and Caterina Cocchi},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2607.19937},
eprint = {2607.19937},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2607.19937},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Symmetry-Based Design Rules for Second-Harmonic Generation in Stacked and Twisted MoS2 Bilayers
AU - Sumanti Patra
AU - Caterina Cocchi
PY - 2026
DA - 2026/09/29
PB - arXiv
DO - 10.48550/arxiv.2607.19937
UR - https://arxiv.org/abs/2607.19937
AB - Understanding how stacking controls the nonlinear optical response of two-dimensional materials is key to designing van der Waals heterostructures with tailored functionalities. Here, we establish a comprehensive symmetry-based framework mapping the structural configuration of MoS2 bilayers across four point groups (D3h, D3d, C3v, C3) to their second-order susceptibility tensor chi^(2). Using group-theory arguments benchmarked against first-principles response-function calculations, we demonstrate how symmetry breaking controls the activation and suppression of individual tensor elements in these systems. We show that the emergence of the in-plane component chi_xxx in twisted configurations (C3 group) induces a rigid azimuthal rotation of the second-harmonic generation polar lobes, which remains frequency-independent across the entire optical spectrum, locking to half of the structural twist angle. Our findings establish a direct, wavelength-independent optical route for twist-angle determination and provide a clear roadmap for engineering nonlinear optical responses in two-dimensional materials.
ER -