Half-Heusler alloys are leading candidate materials for large scale thermoelectric power
generation. In the past decade, substantial improvements have been made to the …

Motivated by the synthesized Cu 4 Ti Se 4 with ultralow room-temperature thermal
conductivity [Angew. Chem., Int. Ed. 60, 9106 (2021)], we systematically investigate its …

With the fast evolution in greenhouse gas (GHG) emissions (eg, CO 2, N 2 O) caused by
fossil fuel combustion and global warming, climate change has been identified as a critical …

Band convergence is considered a clear benefit to thermoelectric performance because it
increases the charge carrier concentration for a given Fermi level, which typically enhances …

Highlights•The quartic anharmonic renormalization increases the acoustic phonon group
velocity at high temperatures.•The suppression of three-phonon scattering by the acousto …

The host-guest structure compounds are potential candidates for high-efficiency
thermoelectric (TE) materials because of their good electronic transport combined with …

Band engineering is a promising approach that proved successful in enhancing the
thermoelectric performance of several families of thermoelectric materials. Here, we show …

State-of-the-art first-principles calculations are performed to investigate the thermoelectric
transport properties in thallium-based fluoride perovskites TlXF3 (X= Hg, Sn, Pb) by …

Full Heusler compounds have become a research hotspot in the thermoelectric (TE) field,
because they have the remarkable electronic properties and high-TE power factor …

We present an efficient method for accurately computing electronic scattering rates and
transport properties in materials with complex band structures. Using ab initio simulations …