Abstract
Poly(3,4-ethylenedioxythiophene) (PEDOT), a technologically important thermoelectric material, is modeled to analyze its thermal properties using molecular dynamic simulation. Three different models are constructed to reproduce a state of PEDOT film where PEDOT are layered in one direction. The models differ in the number of layers with 1, 2 and 6 layers, respectively. To investigate inter-molecular and intra-molecular thermal transport, vibration-mode analysis is conducted. The results show that effects of inter-molecular force increase as the number of layers increasing, producing a change in the characteristic frequencies of vibration. This result indicates that variation in thermal conductivity can be expected.
