Laboratory for Integrated

Micro-Mechatronic Systems

Tian Zhou and Zhuhong Li and Yajuan Cheng and Yuxiang Ni and Sebastian Volz and Davide Donadio and Shiyun Xiong and Wenqing Zhang and Xiaohong Zhang

Understanding the thermal transport mechanisms in amorphous organic materials is of great importance to solve hot-spot issues in organic-electronics nanodevices. Here we studied thermal transport in two popular molecular electronic materials, N,N-dicarbazolyl-3,5-benzene (mCP) and N,N’-diphenyl-N,N’-di(3-methylphenyl) -(1,1′-biphenyl)-4,4’diamine (TPD), by molecular dynamics simulations. We found that due to the softness of organic materials, the low thermal conductivity of both systems can be greatly enhanced under pressure. Notably, in such systems, the convective term of the heat flux provides an important contribution to thermal transport as it cross-correlates with the Virial term in the Green-Kubo formula. Mode diffusivity calculations reveal that low-frequency modes can contribute significantly to thermal transport in both mCP and TPD. Increasing the pressure, the sound velocity and relaxation time of …

Thermal transport in amorphous small organic materials: A mechanistic study
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