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Molecular dynamics simulation of thermal transport in organic semiconductor materials

wangxy31 - Posted on 01 December 2015

Project Description: 

Thermal properties of organic semiconductors play a significant role in the performance and lifetime of organic electronic devices, especially for scaled-up large area applications. This project mainly focuses on molecular dynamics simulation of thermal transport in organic semiconductor materials by use of LAMMPS. As we know different crystal directions and crystal structures have a significant effect on thermal conductivity of organic semiconductors. By use of molecular dynamics, we can predict the thermal conductivity in different crystal directions and crystal structures. In addition, in nanoscale heat transport, thermal boundary conductance in different material interface plays an importance role in thermal transport of hybrid materials. We will change interface quality to control the thermal boundary conductance in organic/metal materials, which can guide the thermal management in electronic device operation. This research project will provide the constructive instruction for thermal management and thermoelectric applications of organic semiconductors.

Researcher name: 
Dr. Paddy K. L. Chan
Researcher position: 
Assistant professor
Researcher department: 
Department of Mechanical Engineering
Researcher email: 
pklc@hku.hk
Researcher name: 
Dr. Yue Chen
Researcher position: 
Assistant professor
Researcher department: 
Department of Mechanical Engineering
Researcher email: 
yuechen@hku.hk
Research Project Details
Project Duration: 
10/2015 to 08/2017
Project Significance: 
Different crystal directions and crystal structures have a significant effect on thermal conductivity of organic semiconductors. By use of molecular dynamics, we can predict the thermal conductivity in different crystal directions and crystal structures. In this way, we can find the relationship between the heat transport and electrical transport in organic semiconductors, which will provide the instruction in fabrication of organic electronic devices. In nanoscale heat transport, thermal boundary conductance in different material interface plays an importance role in thermal transport of hybrid materials. We will change interface quality to control the thermal boundary conductance in organic/metal materials, which can guide the thermal management in electronic device operation. We will use these simulations to compare our experimental results to bear on thermal management and thermoelectric applications for organic semiconductors.
Results Achieved: 
1. X. Y. Wang, J. C. Zhang, Y.C. Chen a P. K. L. Chan, "Molecular dynamics study of thermal transport in dinaphtho[2,3-b:2’,3’-f]thieno[3,2-b]thiophene (DNTT) organic semiconductor", Nanoscale, accepted.