Thermoelectrics is attractive as a green and sustainable way for harnessing waste heat and
cooling applications. Designing high performance thermoelectrics involves navigating the …

We employ first-principles calculations combined with self-consistent phonon theory and
Boltzmann transport equations to investigate the thermal transport and thermoelectric …

Semiconductors with very low lattice thermal conductivities are highly desired for
applications relevant to thermal energy conversion and management, such as …

Thermoelectric (TE) materials with rattling model show ultralow lattice thermal conductivity
for high-efficient energy conversion between heat and electricity. In this work, by analysis of …

Abstract Following the Materials Genome Initiative project, materials research has embarked
a new research paradigm centered around material repositories, significantly accelerating …

In recent years, GeTe has received tremendous attention from the research community
owing to its favorable electronic and thermal properties which make it one of the best …

Thermal transport phenomena are ubiquitous and play a critical role in the performance of
various microelectronic and energy-conversion devices. Binary rocksalt and zinc blende …

The deformation potential plays an important role in electrical transport properties, but in the
context of high-throughput searches requires a consistent and readily computable reference …

The pursuit of thermoelectric materials poses a formidable challenge, given that numerous
predicted candidates fail in real-world applications. An effective way to enhance the success …

The entanglement of lattice thermal conductivity, electrical conductivity, and Seebeck
coefficient complicates the process of optimizing thermoelectric performance in most …