Thermoelectric properties of organic charge transfer salts from first-principles investigations: role of molecular packing and triiodide anions

Wang, Yishan; Zhao, Meng; Zhao, Huahua; Li, Shuzhou; Zhu, Jia; Fang, Wei‐Hai

doi:10.1039/d1ta08972b

Cited by 4 publications

(1 citation statement)

References 61 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This study employed a combination of DP and MD methods (DPMD) to calculate the lattice thermal conductivity of the CTPA-polymer and CTPB-polymer. 21,38,59,60 Table 1 Lattice parameters (L), the lattice parameters obtained from our calculations (compute), the lattice parameters from the literature (literature), and the pore size (P). The TP(A/B)-polymers consistently exhibit slightly larger lattice constants and pore sizes compared to their N centered counterparts Through AIMD simulations, we obtained 1500 snapshots of the CTPA-polymer and CTPB-polymer under various perturbation conditions, using these data as the initial training set.…”

Section: Lattice Thermal Conductivitymentioning

confidence: 99%

Exploring the thermoelectric properties of two-dimensional organic conjugated polymers with Dirac cone-like electronic structures

Zhu,

Sun,

Zhang

et al. 2024

J. Mater. Chem. A

View full text Add to dashboard Cite

show abstract

Section: Lattice Thermal Conductivitymentioning

confidence: 99%

Exploring the thermoelectric properties of two-dimensional organic conjugated polymers with Dirac cone-like electronic structures

Zhu,

Sun,

Zhang

et al. 2024

J. Mater. Chem. A

View full text Add to dashboard Cite

show abstract

Theoretical Model and Progress of Organic Thermoelectric Materials

Zhang¹,

Zhu²

2022

Organic Thermoelectrics

View full text Add to dashboard Cite

Thermoelectric Performance in Triplet‐Ground‐State Polymer Intrinsically Boosted by Enhanced Proquinoidal Characteristic

Wu,

Wei,

Dai

et al. 2024

Angewandte Chemie

View full text Add to dashboard Cite

Polymer thermoelectric materials featuring flexibility, lightness, and bio−friendliness have been paid increasing attention for waste heat recovery and energy generation. The dominant approach to optimizing the thermoelectric performance of most organic materials is chemical doping, which, however, is not always ideal for practical applications due to its tendency to involve intricate processing procedure and trigger material and device instability. The pursuit of single−component neutral thermoelectric materials without exogenous doping presents a compelling alternative. In this work, we designed and synthesized a high−spin polymer material, PBBT−TT, by simultaneously employing thieno[3,4−b]thiophene (TbT) and benzo[1,2−c:4,5−c′]bis[1,2,5]thiadiazole (BBT) units with pronounced proquinoidal characteristics, and its analogue, PBBT−T. Because of the enhanced quinoidal resonance, increased spin density, and strong intermolecular antiferromagnetic coupling, PBBT−TT exhibits high intrinsic electrical conductivity and Seebeck coefficient, which showcases an outstanding power factor of 26.1 μW m−1 K−2 without doping, surpassing other neutral organic conjugated polymer and radical conductors. Notably, PBBT−TT exhibits remarkable ambient stability, retaining its initial thermoelectric performance over a 120−day period. Our finding demonstrates that modulating the intermolecular spin interactions in open‐shell polymers through the introduction of strong proquinoidal units is an effective strategy for the development of doping−free, intrinsically high−performance polymer thermoelectric materials.

show abstract

Thermoelectric properties of organic charge transfer salts from first-principles investigations: role of molecular packing and triiodide anions

Abstract: The potency of charge transfer (CT) salts in thermoelectric (TE) applications based on (5-CNB-EDT-TTF)4I3 is systematically explored by first-principles calculations combined with Boltzmann transport theory and deformation potential theory, focusing...

Cited by 4 publications

References 61 publications

Exploring the thermoelectric properties of two-dimensional organic conjugated polymers with Dirac cone-like electronic structures

Exploring the thermoelectric properties of two-dimensional organic conjugated polymers with Dirac cone-like electronic structures

Theoretical Model and Progress of Organic Thermoelectric Materials

Thermoelectric Performance in Triplet‐Ground‐State Polymer Intrinsically Boosted by Enhanced Proquinoidal Characteristic

Contact Info

Product

Resources

About