Strong enhancement of piezoelectric constants in ScxAl1-xN: First-principles calculations

We theoretically investigate the piezoelectricity of ScxAl1-xN in the entire range of x by first-principles calculations. We find that the piezoelectric constants of wurtzite-type ScxAl1-xN significantly enhance as x increases from 0 to 0.75. However, the energy stability analyses between structure phases show that the cubic-type phases become more stable than the wurtzite-type phases at x of approximately 0.5 and higher, interfering with the ability of wurtzite-type ScxAl1-xN to realize the maximum piezoelectricity. Moreover, our study on element combination dependences on piezo-electricity in A(0.5)B(0.5)N (A = Sc, Y, La and B = Al, Ga, In) indicates that Sc, Y, and La have the strongest effect on the enhancement of piezoelectric constants in AlN, GaN, and InN, respectively. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).