First-principles study of electron transport in ScN

Abstract

We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band velocities and effective masses as a function of energy. Electron-phonon scattering is assessed by explicitly computing the $q$-dependent electron-phonon matrix elements, with the inclusion of the long-range electrostatic interaction. The influence of free-carrier screening on the electron transport is assessed using the random-phase approximation. We find a notable enhancement of electron mobility when the carrier concentration exceeds ${10}^{20}\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$. We calculate the room-temperature electron mobility in ScN to be 587 ${\mathrm{cm}}^{2}/\mathrm{Vs}$ at low carrier concentrations. When the carrier concentration is increased, the electron mobility starts to decrease significantly around $n={10}^{19}\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$ and drops to 240 ${\mathrm{cm}}^{2}/\mathrm{Vs}$ at $n={10}^{21}\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$. We also explore the influence of strain in (111)- and (100)-oriented ScN films. For (111) films, we find that a 1.0% compressive epitaxial strain increases the in-plane mobility by 72 ${\mathrm{cm}}^{2}/\mathrm{Vs}$ and the out-of-plane mobility by 50 ${\mathrm{cm}}^{2}/\mathrm{Vs}$. For (100) films, a 1.0% compressive epitaxial strain increases the out-of-plane mobility by as much as 172 ${\mathrm{cm}}^{2}/\mathrm{Vs}$, but has a weak impact on the in-plane mobility. Our study sheds light on electron transport in ScN at different electron concentrations and shows how strain engineering could increase the electron mobility.