Modeling of the Piezoelectric and Pyroelectric properties of the ferroelectric composites based on the polyvinylidene fluoride (PVDF) with graphene and graphene oxide layers and fibers
Vladimir Bystrov1, 3, 7, Igor Bdikin2, 3, Maxim Silibin3, Xiangjian Meng4, Tie Lin4, Bobo Tian4, Jianlu Wang4, Dmitry Karpynsky5, 3, Anna Bystrova1, 6 and Ekaterina Paramonova1
1Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, 142290 Pushchino, Moscow region, Russia
2TEMA-NRD, Mechanical Engineering Department and Aveiro Institute of Nanotechnology (AIN), University of Aveiro, 3810-193 Aveiro, Portugal
3National Research University of Electronic Technology “MIET”,124498 Moscow, Russia
4National Lab. Infrared Physics, Shanghai Institute of Technical Physics, CAS, Shanghai, China
5Scientific-Practical Materials Research Centre of NAS of Belarus, Minsk, Belarus
6Riga Technical University, Biomed. Eng. and Nanotechnology Inst., Riga, Latvia
Recent results in modelling and computational studies of new composite nanomaterials based on polymer ferroelectrics and graphene/graphene oxide structures are reviewed. Main findings of the computational molecular modelling and calculations of the plane layered and fibers nanostructures, as well as a multi-layered structures, and the piezoelectric and pyroelectric properties of the composites, consisting from polyvinylidene fluoride (PVDF) thin films and graphene/graphene oxide are analysed. The piezoelectric and pyroelectric effect was modelled, both piezo- and pyro-electric coefficients were calculated for several models, using various methods from HyperChem software tool, including molecular dynamics (MD) simulation with quantum-chemical semi-empirical PM3 method. The results obtained provide important insights into our understanding of the mechanisms of piezoelectricity and pyroelectricity in these new nanocomposites, give us new prospective for further studies of the ferroelectric polymer–graphene nanomaterials.