Hybrid Thermal Transport Characteristics of Doped Organic Semiconductor Poly(3,4-ethylenedioxythiophene):Tosylate

XX Yu and R Li and T Shiga and L Feng and M An and LF Zhang and J Shiomi and N Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 26735-26741 (2019).

DOI: 10.1021/acs.jpcc.9b09105

Understanding thermal transport in doped organic semiconductors would promote the development of flexible electronics and organic thermoelectrics. Temperature dependent thermal conductivity of poly(3,4-ethylenedioxythiophene) (PEDOT) with different doping concentration is investigated by molecular dynamics simulations in a range of temperature from 200 to 400 K. The thermal conductivity of PEDOT is found to exhibit anisotropy and decrease with the doping concentration. The decomposition analysis of heat current reveals that doped PEDOT shows hybrid thermal transport characteristics including interfacial conduction between dopants and host polymers, lattice conduction in host polymers, and convection of dopants. For heavily- doped PEDOT at 400 K, convection can contribute up to 45% of the cross- plane total thermal conductivity, while host polymers remain in the solid state. The intensification of convection gives rise to positive temperature dependence of thermal conductivity in the cross-plane direction. Our study provides insight into the regulation of thermal transport in doped organic semiconductors.

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