First-principles calculations are performed to investigate the thermoelectric properties in thallium-based fluoride perovskites TlXF3 (X = Hg, Sn, Pb) by considering anharmonic renormalization of the phonon energy and exact electron relaxation times.
Li-based Heusler compounds represent a promising class of thermoelectric materials due to their low atomic mass, chemical tunability, and potential for lattice thermal conductivity suppression through rattling effects.
We performed ab initio calculations of temperature dependent electronic structure of inorganic halide perovskite materials. The band gaps obtained for cubic structure of these materials are in good agreement with available experimental results.
Two new thallium compounds containing intra- and intermolecular triel bonds were isolated and characterized. The triel bonds were studied by HSA and DFT calculations using QTAIM and NCIPlot index methods.
The strong anharmonicity of alkali metal atoms result in extremely low lattice thermal conductivity (κL) for these compounds. These findings reveal the importance of chemical bonding in achieving ultra-low κL and excellent TE performance.