PVDF crystalline phases revisited: a first-principles computational study using the PBE-D3 functional

Piezoelectric polymers, such as polyvinylidene fluoride (PVDF), have an extensive range of potential applications in the field of flexible electronic devices. This study offers a comprehensive and in-depth exploration of the structural, energetic, electrical, mechanical, and piezoelectric properties of the α, β, and γ phases of PVDF, utilizing the PBE-D3 functional and other DFT functionals. Special attention is given to the impact of van der Waals (vdW) correction within the PVDF system. Through a comparison with existing literature, the influence of D3 correction on the properties of PVDF is assessed. The findings reveal that D3 correction significantly affects calculations related to PVDF’s crystal structure, energy, and electronic structure, demonstrating remarkable performance, particularly in enhancing the accuracy of mechanical property computations. This research provides a novel academic perspective, yielding a profound understanding of PVDF properties, and affords a more precise theoretical foundation for its applications in electronic devices and sensors.