Tuning the Domain Dynamics to Enhance Converse Piezo‐Ferroelectric Response in BiFeO 3 Thin Films for Energy Storage and Sensing Applications

ABSTRACT As the global demand for efficient and sustainable energy storage technologies intensifies, multiferroic BiFeO 3 (BFO) thin films have gained significant attention for their strong ferroelectric behavior. This study employs COMSOL Multiphysics simulations to explore converse piezoelectric and ferroelectric properties of BFO thin films. Under optimized conditions (specifically at 100 nm thickness), the material exhibited a maximum polarization ∼67.41 µC/cm 2 , recoverable energy density ∼28,976.65 mJ/cm 3 , energy storage efficiency ∼85.96%, and peak converse piezoelectric stress ∼16.83 MPa under an applied electric field of 999.28 kV/cm. Moreover, at an interdomain coupling coefficient of 9 × 10 6 m/F, the highest remanent polarization and energy loss were found to be 6.46 µC/cm 2 and 539.28 mJ/cm 3 , respectively. The simultaneous simulation of polarization–electric field and stress‐electric field hysteresis loops confirmed the strong ferroelectric and converse piezoelectric responses, highlighting the high tunability of BFO thin films through precise tuning of domain dynamics, exhibiting their strong potential for sensing devices.