Thermodynamics and Band Structure of ScxAl1-xN

Abstract

ScxAl1-xN alloys at certain compositions have enhanced piezoelectric response which allows the coercive electric field for ferroelectric polarization switching to be below its dielectric breakdown limit. Therefore, the strain and polarization tunability of ScxAl1-xN would grant further applications in electronic and optoelectronic devices that would not be possible with AlN. In this work, we performed first-principles calculations based on hybrid density functional theory (DFT) and special quasi-random structure (SQS) methodology to study the ground-state thermodynamic and electronic properties of ScxAl1-xN as a function of Sc composition.