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Computational strategies for design and discovery of nanostructured thermoelectrics
The contribution of theoretical calculations and predictions in the development of advanced
high-performance thermoelectrics has been increasingly significant and has successfully …
high-performance thermoelectrics has been increasingly significant and has successfully …
Pd2Se3 Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor
A high power factor and low lattice thermal conductivity are two essential ingredients of
highly efficient thermoelectric materials. Although monolayers of transition-metal …
highly efficient thermoelectric materials. Although monolayers of transition-metal …
Compressive sensing lattice dynamics. I. General formalism
Ab initio calculations have been successfully used for evaluating lattice dynamical
properties of solids within the (quasi) harmonic approximation (ie, assuming noninteracting …
properties of solids within the (quasi) harmonic approximation (ie, assuming noninteracting …
Accelerated screening of thermoelectric materials by first‐principles computations of electron–phonon scattering
Recent discoveries of new materials for thermoelectric energy conversion are enabled by
efficient prediction of the materials' performance from first‐principles, without empirically …
efficient prediction of the materials' performance from first‐principles, without empirically …
Data-driven discovery of 3D and 2D thermoelectric materials
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D)
and two-dimensional (2D) thermoelectric materials by combining semiclassical transport …
and two-dimensional (2D) thermoelectric materials by combining semiclassical transport …
A general strategy for designing two-dimensional high-efficiency layered thermoelectric materials
Two-dimensional (2D) thermoelectrics (TEs) with a high figure of merit (ZT> 2) are the core
of the development of advanced energy technology. However, such a high ZT has rarely …
of the development of advanced energy technology. However, such a high ZT has rarely …
Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity
High-efficiency thermoelectric materials require simultaneously high power factors and low
thermal conductivities. Aligning band extrema to achieve high band degeneracy, as realized …
thermal conductivities. Aligning band extrema to achieve high band degeneracy, as realized …
Thermoelectric transport properties of rock-salt SnSe: first-principles investigation
Recently, orthorhombic SnSe has aroused extensive attention due to its promising
thermoelectric performance. Using first-principles calculations, we investigate the …
thermoelectric performance. Using first-principles calculations, we investigate the …
Optimal band structure for thermoelectrics with realistic scattering and bands
Understanding how to optimize electronic band structures for thermoelectrics is a topic of
long-standing interest in the community. Prior models have been limited to simplified bands …
long-standing interest in the community. Prior models have been limited to simplified bands …
BaBi2O6: A Promising n-Type Thermoelectric Oxide with the PbSb2O6 Crystal Structure
Thermoelectric materials offer the possibility of enhanced energy efficiency due to waste
heat scavenging. Based on their high-temperature stability and ease of synthesis, efficient …
heat scavenging. Based on their high-temperature stability and ease of synthesis, efficient …