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Computational and Experimental Insight into Single-Molecule Piezoelectric Materials

Marvin, Christopher (2017) Computational and Experimental Insight into Single-Molecule Piezoelectric Materials. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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Piezoelectric materials allow for the harvesting of ambient waste energy from the environment. Producing lightweight, highly responsive materials is a challenge for this type of material, requiring polymer, foam, or bio-inspired materials. In this dissertation, I explore the origin of the piezoelectric effect in single molecules through density functional theory (DFT), analyze the piezoresponse of bio-inspired peptidic materials through the use of atomic and piezoresponse force microscopy (AFM and PFM), and develop a novel class of materials combining flexible polyurethane foams and non-piezoelectric, polar dopants. For the DFT calculations, functional group, regiochemical, and heteroatom derivatives of [6]helicene were examined for their influence on the piezoelectric response. An aza[6]helicene derivative was found to have a piezoelectric response (108 pm/V) comparable to ceramics such as lead zirconium titanate (200+ pm/V). These computed materials have the possibility to compete with current field-leading piezomaterials such as lead zirconium titanate (PZT), zinc oxide (ZnO), and polyvinylidene difluoride (PVDF) and its derivatives.
The use of AFM/PFM allows for the demonstration of the piezoelectric effect of the self-assembled monolayer (SAM) peptidic systems. Through PFM, the influence that the helicity and sequence of the peptide has on the overall response of the molecule can be analyzed. Finally, development of a novel class of piezoelectrics, the foam-based materials, expands the current understanding of the qualities required for a piezoelectric material from ceramic and rigid materials to more flexible, organic materials. Through the exploration of these novel types of piezoelectric materials, new design rules and figures of merit have been developed.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Marvin, Christophercwm28@pitt.educwm28
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairHutchison, Geoffreygeoffh@pitt.edugeoffh
Committee MemberHorne, Sethhorne@pitt.eduhorne
Committee MemberLiu, Haitaohliu@pitt.eduhliu
Committee MemberClark, Williamwclark@pitt.eduwclark
Date: 30 June 2017
Date Type: Publication
Defense Date: 21 March 2017
Approval Date: 30 June 2017
Submission Date: 14 April 2017
Access Restriction: 1 year -- Restrict access to University of Pittsburgh for a period of 1 year.
Number of Pages: 123
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Degree: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: Piezoelectricity, Electromechanical, Material Science, Energy Harvesting
Date Deposited: 30 Jun 2017 16:56
Last Modified: 30 Jun 2018 05:15


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