First-Principles Calculations and PMUT Applications of Piezoelectric Thin-Film Materials

High-performance piezoelectric micromachined ultrasonic transducers (PMUTs) are crucial for portable medical imaging and sensing. The efficiency of advanced PMUTs relies on high-quality piezoelectric thin films and optimized device designs. However, variability in common piezoelectric thin films like Sc_xAl_1-xN (ScAlN) and PbZr_1-xTi_xO₃ (PZT) often leads to inaccurate material parameters-especially those derived from thick ceramics. To enhance simulation accuracy in standard designs affected by these inconsistencies, this work introduces an optimization framework combining first-principles calculations with multiphysics simulations. First, the intrinsic properties of PZT and ScAlN are analyzed through atomistic calculations, confirming that PZT, with its higher electromechanical coupling coefficient, is better suited for actuation. The parameters obtained from these calculations calibrate the finite-element model, addressing issues of missing or inaccurate data in commercial software libraries. Next, an efficient analytical acoustic-field model is developed. Compared to full-wave simulations in COMSOL, this model significantly reduces computational cost while maintaining accuracy, allowing for quicker scanning and optimization of large-array topologies. Additionally, results demonstrate that each individual hexagonal PMUT element outperforms a comparable circular element, achieving a peak SPL of 90.4 dB at 4.9 MHz versus 89.7 dB at 2.8 MHz. This higher acoustic output and operating frequency enable improved spatial resolution and sensitivity. This modeling approach, based on intrinsic material properties, provides a solid theoretical foundation for designing high-precision, low-power ultrasonic devices.