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    First-principles carrier mobility and optical absorption of strained ZnO with self-consistent Hubbard interactions

    Hong-Guk Min1, Wooil Yang1,2,3,*, Sabyasachi Tiwari2,3, Feliciano Giustino2,3, and Young-Woo Son1,†

    • *Contact author: yspacefirst@kias.re.kr
    • †Contact author: hand@kias.re.kr

    Phys. Rev. Materials 10, 114601 – Published 9 November, 2026

    DOI: https://doi.org/10.1103/g38w-y3qr

    Abstract

    Carrier mobility and optical absorption are key performance parameters of oxide semiconductors in transparent and flexible displays. We use a newly developed density-functional perturbation theory with a self-consistent Hubbard correction (DFPT+U) to study phonon-limited electron transport and phonon-assisted optical absorption in strained zinc oxide (ZnO). This parameter-free approach accounts for electron-phonon interactions and on-site correlation effects simultaneously. Electronic structures and phonon dispersions are computed under three distinct uniaxial strain directions. Uniaxial tensile strain up to 4.8% along [1¯10] is found to increase the room-temperature electron mobility by 19% while leaving visible-range optical absorption essentially unchanged. These results demonstrate that moderate strain can selectively enhance carrier transport without degrading optical transparency, and establish DFPT+U as an effective framework for predicting strain-dependent transport and optical properties in wide-band-gap oxides with implications for strain-engineered display and optoelectronic applications.

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