First-principles carrier mobility and optical absorption of strained ZnO with self-consistent Hubbard interactions
Year: 2026
Type: article
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 [\bar110] 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.
Source: Physical Review Materials
DOI: 10.1103/g38w-y3qr
Language: English
Topic: ZnO doping and properties
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funders: National Science Foundation, U.S. Department of Energy, Semiconductor Research Corporation, University of Texas at Austin, National Research Foundation of Korea, Defense Advanced Research Projects Agency, Office of Science, Department of Mechanical Engineering, University of Texas at Austin, Basic Energy Sciences, Korea Institute for Advanced Study
OpenAlex ID: W7172343222