[10p-70A-1~8] SP5 Present and future on imfomatics technologies

[10p-70A-5] Materials Informatics Approach for Design of Si/Ge Layered Nanostructures with Low Thermal Conductivity

〇Norihiko Takahashi¹, Yu Liu¹, Chioko Kaneta¹ (1.Fujitsu Laboratories Ltd.)

Keywords:Si/Ge Layered Structure, Low Thermal Conductivity, Phonon

Materials Informatics methods are used to design Si/Ge layered structures of low thermal conductivity focusing on the participation ratio obtained by phonon mode calculations. We calculated participation ratios in the stacking direction of several Si/Ge layered structures and defined the descriptor with taking stacking periods into consideration. We also calculated thermal conductivities in the stacking direction using perturbed molecular dynamics simulations. We found that thermal conductivities have a strong correlation with values of the descriptor. This result shows that the participation ratio can be used to find Si/Ge layered structures of low thermal conductivity among possible many structures without calculating thermal conductivities.