作者: Roger K. Lake , Topojit Debnath , Bishwajit Debnath
DOI: 10.1103/PHYSREVMATERIALS.5.034010
关键词: Condensed matter physics 、 Thermal 、 Boltzmann equation 、 Density functional theory 、 Plane (geometry) 、 Phonon 、 Materials science 、 Anisotropy 、 Thermal conductivity 、 Scaling
摘要: The high breakdown current densities and resilience to scaling of the metallic transition-metal trichalcogenides ${\mathrm{TaSe}}_{3}$ ${\mathrm{ZrTe}}_{3}$ make them interest for possible interconnect applications, it motivates this paper their thermal conductivities phonon properties. These crystals consist planes strongly bonded one-dimensional chains more weakly neighboring chains. Phonon dispersions conductivity tensors are calculated using density functional theory combined with an iterative solution Boltzmann transport equation. velocities considerably anisotropic than those ${\mathrm{ZrTe}}_{3}$. maximum longitudinal-acoustic velocity in occurs cross-chain direction, is consistent strong bonding that gives rise large Fermi direction. similar other two-dimensional dichalcogenides. At room temperature, a significant portion heat carried by optical modes. In low-frequency range, lifetimes mean free paths shorter presence lower-frequency branches zone-folding features acoustic arise due doubling unit cell within plane.