Enhanced piezoelectric response of AlN via CrN alloying

We report density functional theory calculations of structure and properties of the Cr-AlN system for Cr concentrations ranging past the wurtzite-rocksalt transition point. By studying the different contributions to the longitudinal piezoelectric coefficient, we propose that the physical origin of the enhanced piezoelectricity in Cr_xAl_(1-x)N alloys is the increase of the internal parameter u of the wurtzite structure upon substitution of Al with the larger Cr ions. Among a set of wurtzite-structured materials, we have found that Cr-AlN has the most sensitive piezoelectric coefficient with respect to alloying concentration. Based on these results, we propose that Cr-AlN is a viable piezoelectric material whose properties can be tuned via Cr composition; we support this proposal by combinatorial synthesis experiments, which show that Cr can be incorporated in the AlN lattice up to 30% before a detectable transition to rocksalt occurs. At this Cr content, the piezoelectric modulus d₃₃ is approximately four times larger than that of pure AlN. This finding, combined with the relative ease of synthesis, may propel Cr-AlN as the prime piezoelectric material for applications such as resonators and acoustic wave generators.