Exploring the structure of AlScN with thermal diffuse scattering from first-principles

The recent discovery of ferroelectricity in semiconducting Sc-doped AlN holds great promise for future applications in microelectromechanical devices and integrated circuit technology. Experimental studies are currently underway to determine the precise effects of Sc-doping levels on the material's crystal structure and switching dynamics. Here, we apply a complementary theoretical approach to address these issues using first-principles calculations of the all-phonon scattering intensity within the formalism of density-functional theory. In this way, we can produce diffuse scattering maps of AlScN over a wide range of reciprocal space and temperatures, to be compared with and inform experiment.