Xiaoxiang Yu
State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Luoyu Road
1037, Hongshan District, Wuhan 430074, P. R. China; Nano Interface Center for Energy (NICE), School of Energy and Power Engineering, Huazhong University of Science and Technology, Luoyu Road 1037, Hongshan District, Wuhan 430074, P. R. China
Ruiyang Li
State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology (HUST), Wuhan 430074, P. R. China; Nano Interface Center for Energy(NICE), School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan 430074, P. R. China
Takuma Shiga
Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, Japan
Lei Feng
Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, Japan
Junichiro Shiomi
Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, Japan; Center for Materials research by Information Integration, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan; Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency,
4-1-8, Kawaguchi, Saitama 332-0012, Japan
Nuo Yang
Key Laboratory of Coal Combustion, Huazhong University of Science and Technology (HUST), Wuhan 430074, P. R. China; Nano Interface Center for Energy(NICE), School of Energy and Power Engineering, Huazhong University
of Science and Technology (HUST), Wuhan 430074, P. R. China; School of Material and Energy, Guangdong University of Technology, Guangzhou, 510006, China
Organic semiconductors show potential applications due to their advantages of lightweight and flexibility. Doping plays a crucial role in optimizing electric properties. However, doping also has significant impact on thermal properties and remains to be investigated. Through molecular dynamics simulations, we unrevealed the doping effect on thermal transport in conjugated conductive polymer, poly(3,4-ethylenedioxythiophene), PEDOT. Doping improves the anisotropy of thermal conductivity in PEDOT by almost one order. Moreover, in the cases with doping, we surprisingly found that doping concentration has no effects on thermal transport. Doping reduces thermal conductivity along two inter-chain directions due to the weakened phonon coupling and reflection of heat flux. The microscopic mechanism is analyzed via vibrational properties, suggesting that the coulombic interactions lead to less anharmonic phonon scattering thus increase along-chain thermal conductivity. From the view of thermal transport, our work demonstrated that engineered doping could manipulate thermal transport in organic semiconductors.