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Single molecule piezoelectrics and ferroelectrics: from theory to experiment

Quan, Xinfeng (2014) Single molecule piezoelectrics and ferroelectrics: from theory to experiment. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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This dissertation proposes and studies the idea of single molecule piezoelectrics and ferroelectrics via both computational and experimental means. The research is aimed to open a new area of piezoelectric/ferroelectric materials for next generation of nanoscale, flexible, efficient, and multifunctional electronic devices.

Density functional theory (DFT) calculations are employed to study the electric field induced conformational change (piezoelectric effect) of three molecular springs: asymmetrically substituted helicenes, asymmetrically substituted phenanthrenes, and oligoaminoacids and the electric field driven polarization inversion (ferroelectric effect) of molecular bowls (buckybowls). Molecular structure, functional groups, dipole moment, and regiochemistry are discussed as factors to generate good single molecule piezoelectrics and ferroelectrics. A significantly large piezoelectric coefficient (up to 272 pm/V for a hypothetical helicene derivative and 450 pm/V for a hypothetical buckybowl derivative) and a broad range of inversion field (0.26 V/nm - 9.05 V/nm for buckybowls) are predicted. Our proposed materials could potentially compete with conventional piezo/ferroelectric materials (e.g. zinc oxide (ZnO), polyvinylidene difluoride (PVDF), and lead zirconium titanate (PZT), etc.).

The piezoelectric effect of single molecules are experimentally demonstrated with a sample of patterned self-assembled monolayers (SAMs) of oligoaminoacids via techniques of piezoresponse force microscopy (PFM) and Fourier-transform infrared spectroscopy (FTIR). Combined with our computational predictions, we believe that a new class of piezoelectric/ferroelectric materials may be created from the “bottom up” based on molecular conformational changes, which are new material resources for fabricating flexible, large scale, ultrathin, and lightweight electronic devices.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairHutchison, Geoffrey Rgeoffh@pitt.eduGEOFFH
Committee MemberWaldeck, David Hdave@pitt.eduDAVE
Committee MemberMeyer, Taratmeyer@pitt.eduTMEYER
Committee MemberWang, Qing-Mingqmwang@engr.pitt.eduQIW4
Date: 11 March 2014
Date Type: Publication
Defense Date: 13 September 2013
Approval Date: 11 March 2014
Submission Date: 4 December 2013
Access Restriction: 1 year -- Restrict access to University of Pittsburgh for a period of 1 year.
Number of Pages: 193
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: Energy Conversion, DFT, Soft-lithography, Piezoresponse force microscopy
Date Deposited: 10 Feb 2015 14:45
Last Modified: 15 Nov 2016 14:16


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