Modeling and Ab initio Calculations of Thermal Transport in Si-Based Clathrates and Solar Perovskites

We present calculations of the thermal transport coefficients of Si-based clathrates [1,2] and solar perovskites [3], as obtained from ab initio calculations and models, where all input parameters derived from first principles. We elucidated the physical mechanisms responsible for the measured low thermal conductivity in Si-based clatherates [1] and predicted their electronic properties and mobilities, which were later confirmed experimentally [2]. We also predicted that by appropriately tuning the carrier concentration, the thermoelectric figure of merit of Sn and Pb based perovskites may reach values ranging between 1 and 2, which could possibly be further increased by optimizing the lattice thermal conductivity through engineering perovskite superlattices.\\[4pt] [1] Y. He and G. Galli, \textbf{\textit{Nano. Lett. }}14, 2920 (2014).\\[0pt] [2] Y. He, F. Sui, S. M. Kauzlarich and G. Galli, \textbf{\textit{Energy Environ. Sci.}}7, 2386 (2014).\\[0pt] [3] Y. He and G. Galli, \textbf{\textit{Chem. Mat. }}26, 5394 (2014).