First-principles study of transport in WO3

We investigate the transport properties of tungsten trioxide $({\mathrm{WO}}₃)$ from first principles. The full $\mathbf{k}$ dependence of the scattering rate is included, and electron mobilities as a function of doping are calculated using Boltzmann transport theory. Our predicted room-temperature mobility is as high as $485{\mathrm{cm}}²$ ${\mathrm{V}}^{\ensuremath{-}1}$ ${\mathrm{s}}^{\ensuremath{-}1}$ at ${10}²⁰\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$ doping, which makes ${\mathrm{WO}}₃$ a promising material for device applications. We elucidate why the mobility is so much higher in ${\mathrm{WO}}₃$ compared to the prototype perovskite oxide ${\mathrm{SrTiO}}₃$ based on an analysis of the electronic and vibronic structure.