Recent advances in microelectromechanical systems often require multifunctional materials, which are designed so as to optimize more than one property. Using density functional theory calculations for alloyed nitride systems, we illustrate how co-alloying a piezoelectric material (AlN) with different nitrides helps tune both its piezoelectric and mechanical properties simultaneously. Wurtzite AlN-YN alloys display increased piezoelectric response with YN concentration, accompanied by mechanical softening along the crystallographic c direction. Both effects increase the electromechanical coupling coefficients relevant for transducers and actuators. Resonator applications, however, require superior stiffness, thus leading to the need to decouple the increased piezoelectric response from a softened lattice. We show that co-alloying of AlN with YN and BN results in improved elastic properties while retaining most of the piezoelectric enhancements from YN alloying. This finding may lead to new avenues for tuning the design properties of piezoelectrics through composition-property maps.
Keywords: piezoelectricity, electromechanical coupling, density functional theory, co-alloying
First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory
Mitigating parasitic contributions in measured piezoresponse for accurate determination of piezoelectric coefficients in Sc-alloyed-AlN thin films using piezo-response force microscopy
