Abstract
The lattice thermal conductivity (κ) of hexagonal Ge2Sb2Te5 (h-GST) is studied via direct first-principles calculations. We find significant intrinsic anisotropy of κ [(κ_a⁄κ_c ~2)] in bulk h-GST along different transport directions. The dominant contribution to κ is from optic phonons, ~75%. This is extremely unusual as the acoustic phonon modes carry most of the heat in typical semiconductors and insulators with small unit cells. Very recently, Lee et. al. observed anisotropic κ in GST thin films and attributed this to thermal resistance of amorphous regions near grain boundaries. However, our results suggest an additional strong intrinsic anisotropy for the pure hexagonal phase. This derives from bonding anisotropy along different crystal directions, specifically from weak interlayer coupling, which gives anisotropic phonon dispersions. The phonon spectrum of h-GST has very dispersive optic branches with higher group velocities along the a-axis as compared to flat optic bands along the c-axis. The importance of optic mode contributions for the thermal conductivity in low-κ h-GST is unusual, and development of fundamental physical understanding of these contributions may be critical to better understanding of thermal conduction in other complex layered materials.
