Origin of the anomalous piezoelectric response in wurtzite Sc$_x$Al$_{1-x}$N alloys

Abstract

The origin of the anomalous, 400% increase of the piezoelectric coefficient in Sc$_x$Al$_{1-x}$N alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes from a strong change in the response of the internal atomic coordinates to strain and pronounced softening of C$_{33}$ elastic constant. The underlying mechanism is the flattening of the energy landscape due to a competition between the parent wurtzite and the so far experimentally unknown hexagonal phases of the alloy. Our observation provides a route for the design of materials with high piezoelectric response.Comment: 10 pages, 4 figures, accepted for publication in Phys. Rev. Let