[6a-C22-1~11] 22.1 Joint Session M "Phonon Engineering"

[6a-C22-7] 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 with low thermal conductivity have been designed to achieve high thermoelectric performance. We calculated participation ratios in the stacking direction (Pz) of several Si/Ge layered structures, which indicate the spatial localization of each phonon vibrational mode, and investigated correlation between the Pz and thermal conductivity obtained by molecular dynamics simulations. We found that the correlation between Pz and thermal conductivity is clearly stronger than that between P and thermal conductivity. This result shows that the Pz is a promising descriptor for finding candidates of low thermal conductivity among possible many structures without calculating thermal conductivities.