scholarly journals The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures. A computational study

Nanoscale ◽  
2018 ◽  
Vol 10 (31) ◽  
pp. 15010-15022 ◽  
Author(s):  
Stephen R. Yeandel ◽  
Marco Molinari ◽  
Stephen C. Parker
Keyword(s):  
Thermal Conductivity ◽  
Grain Boundaries ◽  
Strontium Titanate ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Computational Study ◽  
Thermoelectric Performance ◽  
Length Scales ◽  
Layered Nanostructures ◽  
The Impact

Stacking of interfaces at different length-scales affect the lattice thermal conductivity of strontium titanate layered nanostructures improving their thermoelectric performance.

scholarly journals Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers

Nanoscale ◽  
2016 ◽  
Vol 8 (6) ◽  
pp. 3729-3738 ◽  
Author(s):  
Daniele Selli ◽  
Salah Eddine Boulfelfel ◽  
Philipp Schapotschnikow ◽  
Davide Donadio ◽  
Stefano Leoni
Keyword(s):  
Thermal Conductivity ◽  
Grain Boundaries ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
Lead Chalcogenides ◽  
Length Scales

Grains of different length-scales, obtained by controlled compression, affect the lattice thermal conductivity of polycrystalline lead chalcogenides thus improving their thermoelectric performance.

scholarly journals Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Lina Yang ◽  
Austin J. Minnich
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo ◽  
Ab Initio ◽  
Grain Boundaries ◽  
Thermal Transport ◽  
Phonon Scattering ◽  
Phonon Dispersion ◽  
Computational Study ◽  
Phonon Transport ◽  
Nanocrystalline Si

Abstract Nanocrystalline thermoelectric materials based on Si have long been of interest because Si is earth-abundant, inexpensive, and non-toxic. However, a poor understanding of phonon grain boundary scattering and its effect on thermal conductivity has impeded efforts to improve the thermoelectric figure of merit. Here, we report an ab-initio based computational study of thermal transport in nanocrystalline Si-based materials using a variance-reduced Monte Carlo method with the full phonon dispersion and intrinsic lifetimes from first-principles as input. By fitting the transmission profile of grain boundaries, we obtain excellent agreement with experimental thermal conductivity of nanocrystalline Si [Wang et al. Nano Letters 11, 2206 (2011)]. Based on these calculations, we examine phonon transport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates. Our calculations show that low energy phonons still transport substantial amounts of heat in these materials, despite scattering by electron-phonon interactions, due to the high transmission of phonons at grain boundaries, and thus improvements in ZT are still possible by disrupting these modes. This work demonstrates the important insights into phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanostructured materials.

scholarly journals Lattice thermal transport in two-dimensional alloys and fractal heterostructures

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Aravind Krishnamoorthy ◽  
Nitish Baradwaj ◽  
Aiichiro Nakano ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Thermal Conductivity ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Material Design ◽  
Two Dimensional ◽  
Scale Free ◽  
Dopant Atoms ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
The Impact

AbstractEngineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice thermal conductivity in these ultra-thin systems is challenging and the impact of dopant atoms and hetero-phase interfaces, introduced unintentionally during synthesis or as part of deliberate material design, on thermal transport properties is not understood. Here, we use non-equilibrium molecular dynamics simulations to calculate lattice thermal conductivity of $${\mathrm {(Mo|W)Se_2}}$$ ( Mo | W ) Se 2 monolayer crystals including $${\mathrm {Mo}}_{1-x}{\mathrm {W}}_x{\mathrm {Se_2}}$$ Mo 1 - x W x Se 2 alloys with substitutional point defects, periodic $${\mathrm {MoSe_2}|\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures with characteristic length scales and scale-free fractal $${\mathrm {MoSe_2}}|{\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures. Each of these features has a distinct effect on phonon propagation in the crystal, which can be used to design fractal and periodic alloy structures with highly tunable thermal conductivities. This control over lattice thermal conductivity will enable applications ranging from thermal barriers to thermoelectrics.

scholarly journals A Material Catalogue with Glass-Like Thermal Conductivity Mediated by the Crystallographic Occupancy for Thermoelectric Application

2021 ◽  
Author(s):  
Zihang Liu ◽  
Wenhao Zhang ◽  
Weihong Gao ◽  
Takao Mori
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
Synthetic Approach ◽  
Thermoelectric Application

Discovering materials with the intrinsically low lattice thermal conductivity κlat is an important route for achieving high thermoelectric performance. In reality, the conventional synthetic approach, however, relies on trial and...

scholarly journals First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs)

RSC Advances ◽  
2021 ◽  
Vol 11 (25) ◽  
pp. 15486-15496
Author(s):  
Enamul Haque
Keyword(s):  
Thermal Conductivity ◽  
Debye Temperature ◽  
Layered Structure ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Performance

The layered structure, and presence of heavier elements Rb/Cs and Sb induce high anharmonicity, low Debye temperature, intense phonon scattering, and hence, low lattice thermal conductivity.

Enhanced thermoelectric performance in PbTe-based superlattice structures from reduction of lattice thermal conductivity

2005 ◽  
Vol 87 (2) ◽  
pp. 023105 ◽  
Author(s):  
J. C. Caylor ◽  
K. Coonley ◽  
J. Stuart ◽  
T. Colpitts ◽  
R. Venkatasubramanian
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
Superlattice Structures

scholarly journals Ultralow lattice thermal conductivity enables high thermoelectric performance in BaAg2Te2 alloys

2021 ◽  
pp. 100591
Author(s):  
Jing Tang ◽  
Cheng Qin ◽  
Hulei Yu ◽  
Zezhu Zeng ◽  
Lixun Cheng ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance
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