The Role of Electrostatic Interaction between Free Charge Carriers and Counterions in Thermoelectric Power Factor of Conducting Polymers: From Crystalline to Polycrystalline Domains

Date

2020-06-01

Author

Shi, Wen
Yıldırım, Erol
Wu, Gang
Wong, Zicong Marvin
Deng, Tianqi
Wang, Jian-Sheng
Xu, Jianwei
Yang, Shuo-Wang

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

161
views

0
downloads

One of the most burning problems in organic thermoelectrics is the lack of deep understanding on the key limiting factors of thermoelectric efficiency at different length scales for conducting polymers. Here, by examining a prototypical pi-conjugated polymer, poly(3-hexylthiophene) from molecular level to crystalline and polycrystalline domains, and on the basis of first-principles calculations, new insights are presented into the thermoelectric transport in conducting polymers, and new material design guidelines are provided. It is proved that in the crystalline domains of conducting polymers, due to the strong electrostatic interactions between free charge carriers and counterions, the power factor within a wide range of doping level is governed by the counterion-induced electronic scattering. It is corroborated that in the polycrystalline domains, although the short mean free path prevents the holes undergoing grain-boundary scatterings, the crystallite orientations relative to the conduction path and the grain sizes strongly affect the power factor, leading to the modulation of the power factor by at least two orders of magnitude.

Subject Keywords

Conducting polymers, first principles calculations, Power factor, Thermoelectrics

URI

https://hdl.handle.net/11511/48634

Journal

ADVANCED THEORY AND SIMULATIONS

DOI

https://doi.org/10.1002/adts.202000015

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

The effect of long-term ambient aging on the mechanical properties of conducting polysiloxane-polypyrrole graft copolymers Biran, C; Toppare, Levent Kamil; Tincer, T; Yagci, Y; Harabagiu, V (2003-05-01) The mechanical behavior of conducting polysiloxane-polypyrrole graft copolymers has been investigated as a function of ambient oxidative aging period. Graft copolymers of N-pyrrolyl-terminated polydimethylsiloxane (SPPy) with pyrrole were synthesized electrochemically at constant potential by using p -toluene sulfonic acid as the supporting electrolyte. Mechanical tests were performed on both unwashed and dichloromethane -washed copolymers after aging. An initial decrease followed by an increase in the tens...
The effect of strain rate and temperature on deep drawing for different constitutive relations Gökşen, Seçkin; Darendeliler, Haluk; Department of Mechanical Engineering (2019) In this study, the effects of strain rate and temperature on deep drawing process are investigated by considering different yield criteria and hardening models. For this purpose, various punch velocity and temperature values are considered using 1 mmthick DKP6112 and AZ31 sheet materials. The results are compared according to thickness strain distribution and punch force obtained by a commercial finite element software. To express constitutive relations of corresponding materials for different strain rate a...
THE EFFECT OF ALKYL-GROUPS ON CARBANION STABILITY .1. INTERACTION OF SMALL RINGS WITH ADJACENT CARBANION CENTERS BALCIOGLU, N; SEVIN, F; EVIN, O; Peynircioğlu, Nihad Bekir (1992-02-01) Relative kinetic acidity measurements have shown that the cyclobutyl group has the ability to stabilize an adjacent carbanion center similar to vinyl and cyclopropyl groups, although to a lesser extent. The results of semiempirical calculations (MNDO) covering all the mentioned substituents, including the isopropyl group correlate well with the experimentally determined relative kinetic acidities.
The bonding/strengthening mechanism of colemanite added organic binders in iron ore pelletization SİVRİKAYA, OSMAN; Arol, Ali İhsan (2012-07-18) The addition of boron compounds into pellet mix is proposed as a potential solution to overcome the insufficient compressive strengths of preheated and fired pellets produced with organic binders. Colemanite was tested as an alternative binder to bentonite either alone or in combination with some organic binders on magnetite pellets. The performances of the tested binders on pellet qualities: balling, wet pellet moisture content, drop number, compressive strengths and microstructure of pellets have been com...
The role of pore structure in sound absorption performance of lime based plasters Meric Nursal, Işın; Tavukçuoğlu, Ayşe; Çalışkan, Mehmet (The Institute of Noise Control Engineering of the USA, Inc.; 2015-08-09) Sound absorption performance is directly related to the pore structure of materials. The effect of materials' pore characteristics on sound absorption performance has been examined in detail, especially for materials like mineral wool, foamed metals, porous concrete, sand and soils. However, there is scarcity of knowledge in literature on relationships between sound absorption characteristics of lime-based plasters used as finishing layer(s) in buildings and their pore structure. In this study sets of lime-...

Citation Formats

W. Shi et al., “The Role of Electrostatic Interaction between Free Charge Carriers and Counterions in Thermoelectric Power Factor of Conducting Polymers: From Crystalline to Polycrystalline Domains,” ADVANCED THEORY AND SIMULATIONS, pp. 0–0, 2020, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/48634.