Chemical bonding present in crystalline solids has a significant impact on how heat moves
through a lattice, and with the right chemical tuning, one can achieve extremely low thermal …

Thermoelectric copper selenides are highly attractive owing to not only their constituent
nontoxic, abundant elements but also their ultralow liquid-like lattice thermal conductivity …

We develop an automated high-throughput workflow for calculating lattice dynamical
properties from first principles including those dictated by anharmonicity. The pipeline …

Reducing lattice thermal conductivity through external modulation techniques such as defect
engineering may potentially interfere with electronic transport. Materials with intrinsically low …

Comprehension of chemical bonding and its intertwined relation with charge carriers and
heat propagation through a crystal lattice is imperative to design compounds for …

High-performance thermoelectric materials at room temperature are eagerly pursued due to
their promising applications in the Internet of Things for sustainable power supply. Reducing …

The discovery of strong four-phonon (4ph) interactions in boron arsenide has spurred
significant investigations into the influence of higher-order phonon anharmonic scattering on …

The ternary ceramic MAX and recently emerging MAB phases have exhibited a combination
of properties of metals and ceramics, excellent mechanical properties along with high …

We demonstrate the use of functional-unit-based material design for thermoelectrics. This is
an efficient approach for identifying high-performance thermoelectric materials, based on the …

Crystalline solids exhibiting inherently low lattice thermal conductivity (κ L) are of great
importance in applications such as thermoelectrics and thermal barrier coatings. However, κ …