Molecular modeling of the piezoelectric properties of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene or graphene oxide
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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).
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