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Unravelling the Molecular Origin of Organic Semiconductors with High‐Performance Thermoelectric Response
Author(s) -
Shi Wen,
Wong Zicong Marvin,
Deng Tianqi,
Wu Gang,
Yang ShuoWang
Publication year - 2021
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.202007438
Subject(s) - thermoelectric effect , materials science , intermolecular force , organic semiconductor , semiconductor , thermoelectric materials , seebeck coefficient , nanotechnology , chemical physics , molecule , optoelectronics , thermodynamics , chemistry , organic chemistry , physics
A decisive prerequisite toward systematic development of high‐efficiency organic thermoelectric materials is not only thoroughly understanding the microscopic physical processes controlling the performance, but also precisely correlating such processes and the macroscopic properties to the basic chemical structures. Here, by using multiscale first‐principles calculations, the interplay among thermoelectric properties, microscopic transport parameters, and molecular structures for the whole family of small‐molecule organic thermoelectric materials is rationalized, and general molecular design principles are concurrently formulated. It is unveiled that thermoelectric power factor of a wide variety of molecular semiconductors is directly proportional to a unified quality factor, and high‐performance thermoelectric response demands to boost the intermolecular electronic coupling, and to suppress the interaction of electron with lattice vibrations. Furthermore, it is uncovered that extending the π‐conjugated backbones along the long axis, and maximizing the networks of intermolecular S···S or CH···π contacts meet the proposed material design rule.