Lattice thermal conductivities and thermoelectric performances of binary tin-based sheets: A computational study

Thermal transport properties of nanomaterials are essential for their nanodevices and nano-energy applications. Here, utilizing first-principles calculation with the Boltzmann transport equation, we investigate the lattice thermal conductivities and thermoelectric performances of SnSi and SnGe sheets. Their room-temperature lattice thermal conductivities ( kappa(lat)) are found in the magnitude of 5-12 W/mK, which are smaller than the values in elemental silicene, germanene, and stanene sheets. A long phonon mean free path limitation is found for the SnSi system, which causes a ballistic thermal transport in its finite microscale samples, while for the SnGe one, it will still exhibit a diffusive feature instead. Accompanied with the low kappa(lat), their figures of merit are estimated to exceed one in the wide temperature range of 350-800 K, where the peak value can arrive at 1.47 and 1.64 for SnSi and SnGe sheets, respectively. Those merits of thermal transport properties will enable intriguing thermoelectric and other sustain-energy applications for binary SnSi and SnGe systems. (C) 2016 Elsevier B. V. All rights reserved.