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March 21, 2026Micromachines0 citationsOpen Access

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

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CCChengwei CheSYS. Stephen YiMZM. Zhang

Key Points

  • The aim is to enhance simulation accuracy and performance of PMUTs using first-principles calculations and optimization methods.
  • Analyzed intrinsic properties of PZT and ScAlN using atomistic calculations.
  • Calibrated a finite-element model with accurate material parameters.
  • Developed an efficient analytical acoustic-field model.
  • Compared the performance of hexagonal vs. circular PMUT elements.
  • PZT exhibits a higher electromechanical coupling coefficient than ScAlN.
  • Hexagonal PMUTs achieved a peak SPL of 90.4 dB at 4.9 MHz, outperforming circular PMUTs at 89.7 dB at 2.8 MHz.
  • The efficient model significantly reduces computational costs while maintaining accuracy.

Abstract

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 ScxAl1−xN (ScAlN) and PbZr1−xTixO3 (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.

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Cite This Study

Che et al. (2026) studied this question.

synapsesocial.com/papers/69be36666e48c4981c6754fahttps://doi.org/10.3390/mi17030377
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