Computational strategies for design and discovery of nanostructured thermoelectrics

S Hao, VP Dravid, MG Kanatzidis… - npj Computational …, 2019 - nature.com
The contribution of theoretical calculations and predictions in the development of advanced
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

SS Naghavi, J He, Y **a, C Wolverton - Chemistry of Materials, 2018 - ACS Publications
A high power factor and low lattice thermal conductivity are two essential ingredients of
highly efficient thermoelectric materials. Although monolayers of transition-metal …

Compressive sensing lattice dynamics. I. General formalism

F Zhou, W Nielson, Y **a, V Ozoliņš - Physical Review B, 2019 - APS
Ab initio calculations have been successfully used for evaluating lattice dynamical
properties of solids within the (quasi) harmonic approximation (ie, assuming noninteracting …

Accelerated screening of thermoelectric materials by first‐principles computations of electron–phonon scattering

G Samsonidze, B Kozinsky - Advanced Energy Materials, 2018 - Wiley Online Library
Recent discoveries of new materials for thermoelectric energy conversion are enabled by
efficient prediction of the materials' performance from first‐principles, without empirically …

Data-driven discovery of 3D and 2D thermoelectric materials

K Choudhary, KF Garrity… - Journal of Physics …, 2020 - iopscience.iop.org
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 …

A general strategy for designing two-dimensional high-efficiency layered thermoelectric materials

X Zhang, Y Guo, Z Zhou, Y Li, Y Chen… - Energy & Environmental …, 2021 - pubs.rsc.org
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 …

Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

J He, Y **a, SS Naghavi, V Ozoliņš… - Nature …, 2019 - nature.com
High-efficiency thermoelectric materials require simultaneously high power factors and low
thermal conductivities. Aligning band extrema to achieve high band degeneracy, as realized …

Thermoelectric transport properties of rock-salt SnSe: first-principles investigation

D Wang, W He, C Chang, G Wang, J Wang… - Journal of Materials …, 2018 - pubs.rsc.org
Recently, orthorhombic SnSe has aroused extensive attention due to its promising
thermoelectric performance. Using first-principles calculations, we investigate the …

Optimal band structure for thermoelectrics with realistic scattering and bands

J Park, Y **a, V Ozoliņš, A Jain - npj Computational Materials, 2021 - nature.com
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 …

BaBi2O6: A Promising n-Type Thermoelectric Oxide with the PbSb2O6 Crystal Structure

KB Spooner, AM Ganose, WWW Leung… - Chemistry of …, 2021 - ACS Publications
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 …