Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session K02: Ferroic Order and Multipole
3:00 PM–5:12 PM,
Tuesday, March 5, 2024
Room: L100B
Sponsoring
Unit:
DMP
Chair: Kenji Yasuda, Cornell University
Abstract: K02.00011 : Giant piezoelectricity driven by Thouless pump in conjugated polymers*
5:00 PM–5:12 PM
Presenter:
Stefano Paolo Villani
(Sapienza, University of Rome)
Authors:
Stefano Paolo Villani
(Sapienza, University of Rome)
Francesco Mauri
(Sapienza, University of Rome)
Paolo Barone
(CNR-SPIN)
While most organic piezoelectrics rely on the presence of intrinsic local dipoles, a highly nonlocal electronic polarization can be foreseen in conjugated polymers, characterised by delocalized and highly responsive π-electrons. These 1D systems represent a physical realization of a Thouless pump, a mechanism of adiabatic charge transport of topological nature which results, as shown in our work, in anomalously large effective charges, inversely proportional to the band gap energy. A structural (ferroelectric) phase transition further contributes to an enhancement of the piezoelectric response reminiscent of that observed in piezoelectric perovskites close to morphotropic phase boundaries. First-principles Density Functional Theory (DFT) calculations performed in two representative conjugated polymers using hybrid functionals, show that state-of-the-art organic piezoelectric are outperformed by piezoelectric conjugated polymers, mostly thanks to strongly anomalous effective charges of carbon, larger than 5e – ordinary values being of the order of 1e – and reaching the giant value of 30e for band gaps of the order of 1 eV.
*The authors acknowledge financial support from the European Union under ERC-SYN MORE-TEM, No. 951215, and from the Italian MIUR through PRIN-2017 project, Grant No. 2017Z8TS5B. We also acknowledge CINECA awards under ISCRA initiative Grant No. HP10CCJFWR and HP10C7XPLJ for the availability of high performance computing resources and support.
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