Study of lattice vibration and thermal conductivity of BiCuSeO from first-principles calculations

Abstract

ABSTRACTThe BiCuSeO has been proved to be one of the best oxide-based thermoelectric materials in recent years. Its electric properties have been widely studied, yet the lattice thermal conductivity was only discussed roughly. Our investigation suggests that the anharmonic vibration and the interlayer-interaction plays the crucial role in reducing the intrinsic lattice thermal conductivity. The thermal conductivity has been calculated based on quasi-harmonic approximation and detailed contribution have been discussed. The calculated data have good agreement with the experimental data.