Dynamics of N-H—N hydrogen bond in Flexible Organic Ferroelectrics Using QENS and MD simulations

Sustainable and flexible functional materials are important candidates of current research, because of their potential applications in plastic electronics. Metal free organic ferroelectrics are one of such materials having applications in data and storage devices. Since flexibility and ferroelectricity are rare combinations, organic ferroelectrics are candidates of intense research promising of designing new ferroelectrics. Dynamics of hydrogens have important contributions in the performance of these organic ferroelectrics. To build on our previous investigations on hydrogen bonded organic ferroelectrics, in this proposal I propose to investigate dynamics of imidazole based ferroelectrics, MBI. Selective hydrogen ions will be deuterated partially to separate out the N-H—N bond dynamics using QENS experiments. This hydrogen bond dynamics will be correlated with ferroelectricity through MD simulations to investigate effect of N-H—N motions in organic-ferroelectrics for generating useful knowledge of ferroelectricity in organic materials.