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