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    Symmetry-adapted analysis of screw dislocations: Electronic structure and carrier recombination mechanisms in GaN

    Yuncheng Xie1,2,*, Haozhe Shi1,2,*, Menglin Huang2,3, Weibin Chu1,2, Shiyou Chen2,3, and Xin-Gao Gong1,2

    • 1Department of Physics, Fudan University, Shanghai 200433, China
    • 2Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China
    • 3College of Integrated Circuits and Micro-Nano Electronics, Fudan University, Shanghai 200433, China

    • *These authors contributed equally to this work.

    Phys. Rev. B 113, 195203 – Published 13 May, 2026

    DOI: https://doi.org/10.1103/l93t-lkx2

    Abstract

    As fundamental one-dimensional defects, screw dislocations profoundly reshape the energy landscape and carrier dynamics of crystalline materials. By restoring the exact algebra of the screw dislocation group, we unveil the latent symmetry constraints that govern the electronic structure, providing a more rigorous physical picture than the conventional treatments. When applied to GaN, the method yields a band-connectivity constraint and rigorous dipole selection rules for polarization-resolved transitions. Combined with the computed Hamiltonian matrix, the approach gives symmetry-filtered radiative and dielectric calculations and reveals a piezoelectrical effect at the dislocation core that strongly suppresses radiative recombination. The pronounced dominance of nonradiative capture over radiative recombination highlights the detrimental impact of screw dislocations on the luminous efficiency of GaN, providing a theoretical foundation for optimizing dislocation-limited optoelectronic devices.

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