Molecular modeling of the piezoelectric properties of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene or graphene oxide
- 744 Downloads
Molecular modeling of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene (G) or graphene oxide (GO) were performed using the semi-empirical quantum approximation PM3 in HyperChem. The piezo properties of the composites were analyzed and compared with experimental data obtained for P(VDF-TrFE)-GO films. Qualitative agreement was obtained between the results of the modeling and the experimental results in terms of the properties of the measured effective piezoelectric coefficient d 33eff and its decrease in the presence of G/GO in comparison with the average computed piezoelectric coefficient <d 33>. When models incorporating one or several G layers with 54 carbon atoms were investigated, the average piezoelectric coefficient <d 33> was found to decrease to −9.8 pm/V for the one-sided model PVDF/G and to −18.98 pm/V for the sandwich model G/PVDF/G as compared with the calculated piezoelectric coefficient for pure PVDF (<d 33> = −42.2 pm/V computed in present work, and <d33> = −38.5 pm/V, obtained from J Mol Model 35 (2013) 19:3591–3602). When models incorporating one or several GO layers with 98 carbon atoms were considered, the piezoelectric coefficient was found to decrease to −14.6 pm/V for the one-sided PVDF/GO model and to −29.8 pm/V for the sandwich GO/PVDF/GO model as compared with the same calculated piezoelectric coefficient for pure PVDF.
KeywordsFerroelectric polymers Piezoelectrics Molecular modeling Graphene/graphene oxide Composites
The authors wish to acknowledge the Russian Science Foundation (grant 16-19-10112).
- 1.Bystrov VS, Bdikin I, Heredia A, Pullar RC, Mishina E, Sigov A, Kholkin AL (2012) Piezoelectricity and ferroelectricity in biomaterials: from proteins to self-assembled peptide nanotubes. In: Ciofani G, Menciassi A (eds) Piezoelectric nanomaterials for biomedical applications. Springer, Berlin, pp 187–211Google Scholar
- 3.Bystrov VS (2016) Computer simulation nanostructures: bioferroelectric peptide nanotubes. LAP Lambert Academic Press, Saarbrucken. ISBN 978-3-659-92397-5Google Scholar
- 6.Tayi AS, Shveyd AK, Sue ACH, Szarko JM, Rolczynski BS, Cao D, Kennedy TJ, Sarjeant AA, Stern CL, Paxton WF, Wu W, Dey SK, Fahrenbach AC, Guest JR, Mohseni H, Chen LX, Wang KL, Stoddart JF, Stupp SI (2012) Room-temperature ferroelectricity in supramolecular networks of charge-transfer complexes. Nature 488:485–489CrossRefGoogle Scholar
- 12.Hereida A, Bdikin I, Kopyl S, Mishina E, Semin S, Sigov A, German K, Bystrov V, Gracio J, Kholkin AL (2013) Temperature-driven phase transformation in self-assembled diphenylalanine peptide nanotubes. J Phys D Appl Phys 43:462001Google Scholar
- 16.Fridkin V, Ducharme S (2014) Ferroelectricity at the nanoscale. Basics and applications. Springer, BerlinGoogle Scholar
- 17.Bystrov VS, Dekhtyar Y, Paramonova E, Pullar R, Katashev A, Polyaka N, Bystrova AV, Sapronova A, Fridkin V, Kliem H, Kholkin AL (2012) Polarization of PVDF and P(VDF-TrFE) thin films revealed by emission spectroscopy with computational simulation during phase transition. J Appl Phys 111:104113Google Scholar
- 21.Bystrov VS, Bdikin IK, Kiselev DA, Yudin SG, Fridkin VM, Kholkin AL (2007) Nanoscale polarization patterning of ferroelectric Langmuir–Blodgett P(VDF-TrFE) films. J Phys D Appl Phys 40:4571–4577Google Scholar
- 38.Ding N, Chen X, Wu C-ML LX (2012) Computational investigation on the effect of graphene oxide sheets as nanofillers in poly(vinyl alcohol)/graphene oxide composites. J Phys Chem C 116:22532–22538Google Scholar
- 41.Silibin MV, Bystrov VS, Karpinsky DV, Nasani N, Goncalves G, Gavrilin IM, Solnyshkin AV, Marques PAAP, Singh B, Bdikin IK (2017) Local mechanical and electromechanical properties of the P(VDF-TrFE)-graphene oxide thin films. Appl Surf Sci. doi: 10.1016/j.apsusc.2017.01.291
- 42.Hypercube Inc. (2002, 2010) HyperChem (versions 7.51 and 8.0). Hypercube Inc., GainesvilleGoogle Scholar