[20p-C304-1~15] 22.1 Joint Session M "Phonon Engineering"

[20p-C304-9] Design of Si/Ge Layered Structure of Low Thermal Conductivity Using Materials Informatics

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

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

SiGe systems are expected to be ecofriendly thermoelectric materials and layered nanostructures of low thermal conductivity have been designed to achieve high thermoelectric performance. In this study, 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.