Photo-Induced Interfacial Charge Transfer in Solar-Responsive PVDF Composite Membranes

This dataset contains all computational input and output files, force-field parameter sets, post-processing datasets, and figure-generation scripts associated with the manuscript titled “Photo-Induced Interfacial Charge Transfer in Solar-Responsive PVDF Composite Membranes” by Baskaran Kannan, Velu Sagadevan, and Shankar Raman Dhanushkodi, submitted to Scientific Reports. The study presents a comprehensive multiscale atomistic investigation of photo-induced interfacial charge transfer and photothermal excitation mechanisms in PVDF-based composite membranes incorporating hexagonal boron nitride (h-BN) and tungsten nitride (WN) nanofillers. A hierarchical computational framework integrating Density Functional Theory (DFT), Time-Dependent Density Functional Perturbation Theory (TDDFPT), and classical Molecular Dynamics (MD) simulations was employed to evaluate the electronic, optical, and structural properties of four representative model systems: pristine PVDF, PVDF/BN, PVDF/WN, and PVDF/BN/WN composite membranes.