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    Strain-induced anomalous Raman shifting in ferroelectric NbOI2

    Yuanyuan Cui1,*, Zunyi Deng1,*, Deng Hu2,3,*, Tingjun Wang1, Guoshai Du1, Yabin Chen1, Zhiwei Wang2,3,4,†, Jiawang Hong1,‡, and Xueyun Wang1,§

    • *These authors contributed equally to this work.
    • †Contact author: zhiweiwang@bit.edu.cn
    • ‡Contact author: hongjw@bit.edu.cn
    • §Contact author: xueyun@bit.edu.cn

    Phys. Rev. B 112, 115427 – Published 19 September, 2025

    DOI: https://doi.org/10.1103/j5tz-p9cd

    Abstract

    NbOI2 exhibits a notable in-plane anisotropic ferroelectric property and a pronounced second-order nonlinear optical response, which has great potential applications in nanoelectronics. However, the collective behavior of lattice dynamics, which represents the atomic origin of emerging novel phenomena, has not been systematically explored, especially in the context of external strain. In this study, we investigate the phonon responses of NbOI2 under both uniaxial and biaxial tensile strains, applied along two distinct crystallographic orientations. The characteristic P5(LO) Raman mode, which involves in-plane vibrations primarily of Nb-O atoms, demonstrates opposite frequency shifts, with anomalously blue- or redshifts observed when uniaxial tensile strain is applied parallel or perpendicular to the polar axis, respectively. Biaxial strain consistently induced a blueshift in the Raman mode, distinct from that of many conventional two-dimensional materials. These experimental observations are supported by density-functional theory calculations, which reveal the strain-induced deviations in the Nb atomic position-induced pronounced blueshift. This study highlights the distinctive strain sensitivity of NbOI2, offering a useful feedback mechanism for strain manipulation, and providing insights into the potential of NbOI2 for applications in flexible optoelectronics and strain sensors.

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