First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N

We study the electroacoustic properties of aluminum scandium nitride crystals Al1−x ScxN with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material property data relevant for electroacoustic device design, namely, the full tensors of elastic and piezoelectric constants. Atomistic models were constructed and analyzed for a variety of Sc concentrations 0 ≤ x ≤ 50 %. The functional dependence of the material properties on the scandium concentration was extracted by fitting the data obtained from an averaging procedure for different disordered atomic configurations. We give an explanation of the observed elastic softening and the extraordinary increase in piezoelectric response as a function of Sc content in terms of an element-specific analysis of bond lengths and bond angles.