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.本数据集包含投稿至《Scientific Reports》、题为《太阳能响应型聚偏氟乙烯复合膜的光致界面电荷转移》（Photo-Induced Interfacial Charge Transfer in Solar-Responsive PVDF Composite Membranes）的论文相关的全部计算输入与输出文件、力场参数集、后处理数据集以及绘图脚本，作者为Baskaran Kannan、Velu Sagadevan与Shankar Raman Dhanushkodi。 本研究针对引入六方氮化硼（hexagonal boron nitride, h-BN）与氮化钨（tungsten nitride, WN）纳米填料的聚偏氟乙烯（Polyvinylidene Fluoride, PVDF）复合膜，开展了光致界面电荷转移与光热激发机制的系统性多尺度全原子研究。研究采用集成密度泛函理论（Density Functional Theory, DFT）、含时密度泛函微扰理论（Time-Dependent Density Functional Perturbation Theory, TDDFPT）与经典分子动力学（Molecular Dynamics, MD）模拟的分层计算框架，对四种典型模型体系——纯PVDF膜、PVDF/BN复合膜、PVDF/WN复合膜以及PVDF/BN/WN三元复合膜的电子、光学与结构特性进行了系统评估与表征。