Hot-carrier devices in metal-semiconductor junctions have attracted considerable attention but still with quantum efficiencies far from expectations. Introducing the lattice strain to the material can effectively modulate the electronic structure, providing a way to control the hot-carrier dynamics. Here, we study how this strain affects the generation, transport, and injection of hot carriers in gold (Au) by using first-principles calculations and evaluate the overall responses of Au-based hot-carrier devices by Monte Carlo simulation. We find that the compressive strain can significantly increase the hot-electron generation from direct transition at E > 1.1 eV for Au. The compressive strain delocalizes the band structure and decreases the electron density of state, which, in turn, reduce electron-electron and electron-phonon scatterings to improve the transport of hot carriers. Taking the Au/TiO2 device as an example, we find that the compressive strain (-6) can enable a 1.5- to 3-fold enhancement of quantum efficiency and responsivity at a photon energy between 1.2 and 3 eV. Published under an exclusive license by AIP Publishing.
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