?url_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rft.relation=http%3A%2F%2Fd-scholarship-dev.library.pitt.edu%2F31470%2F&rft.title=Computational+and+Experimental+Insight+into+Single-Molecule+Piezoelectric+Materials&rft.creator=Marvin%2C+Christopher&rft.description=Piezoelectric+materials+allow+for+the+harvesting+of+ambient+waste+energy+from+the+environment.+Producing+lightweight%2C+highly+responsive+materials+is+a+challenge+for+this+type+of+material%2C+requiring+polymer%2C+foam%2C+or+bio-inspired+materials.+In+this+dissertation%2C+I+explore+the+origin+of+the+piezoelectric+effect+in+single+molecules+through+density+functional+theory+(DFT)%2C+analyze+the+piezoresponse+of+bio-inspired+peptidic+materials+through+the+use+of+atomic+and+piezoresponse+force+microscopy+(AFM+and+PFM)%2C+and+develop+a+novel+class+of+materials+combining+flexible+polyurethane+foams+and+non-piezoelectric%2C+polar+dopants.+For+the+DFT+calculations%2C+functional+group%2C+regiochemical%2C+and+heteroatom+derivatives+of+%5B6%5Dhelicene+were+examined+for+their+influence+on+the+piezoelectric+response.+An+aza%5B6%5Dhelicene+derivative+was+found+to+have+a+piezoelectric+response+(108+pm%2FV)+comparable+to+ceramics+such+as+lead+zirconium+titanate+(200%2B+pm%2FV).+These+computed+materials+have+the+possibility+to+compete+with+current+field-leading+piezomaterials+such+as+lead+zirconium+titanate+(PZT)%2C+zinc+oxide+(ZnO)%2C+and+polyvinylidene+difluoride+(PVDF)+and+its+derivatives.+%0D%0AThe+use+of+AFM%2FPFM+allows+for+the+demonstration+of+the+piezoelectric+effect+of+the+self-assembled+monolayer+(SAM)+peptidic+systems.+Through+PFM%2C+the+influence+that+the+helicity+and+sequence+of+the+peptide+has+on+the+overall+response+of+the+molecule+can+be+analyzed.+Finally%2C+development+of+a+novel+class+of+piezoelectrics%2C+the+foam-based+materials%2C+expands+the+current+understanding+of+the+qualities+required+for+a+piezoelectric+material+from+ceramic+and+rigid+materials+to+more+flexible%2C+organic+materials.+Through+the+exploration+of+these+novel+types+of+piezoelectric+materials%2C+new+design+rules+and+figures+of+merit+have+been+developed.&rft.date=2017-06-30&rft.type=University+of+Pittsburgh+ETD&rft.type=PeerReviewed&rft.format=application%2Fpdf&rft.language=en&rft.identifier=http%3A%2F%2Fd-scholarship-dev.library.pitt.edu%2F31470%2F13%2FMarvinCW_ETD_Pitt2017.pdf&rft.identifier=++Marvin%2C+Christopher++(2017)+Computational+and+Experimental+Insight+into+Single-Molecule+Piezoelectric+Materials.++Doctoral+Dissertation%2C+University+of+Pittsburgh.++++(Unpublished)++