Large lattice thermal conductivity, interplay between phonon-phonon, phonon-electron, and phonon-isotope scatterings, and electrical transport in molybdenum from first principles

2020 ◽  
Vol 102 (6) ◽  
Author(s):  
Shihao Wen ◽  
Jinlong Ma ◽  
Ashis Kundu ◽  
Wu Li
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Electrical Transport ◽  
Lattice Thermal Conductivity ◽  
Large Lattice

Metal phosphide CuP2 as a promising thermoelectric material: an insight from first-principles study

2021 ◽  
Author(s):  
Un-Gi Jong ◽  
Chol-Hyok Ri ◽  
Chol-Jin Pak ◽  
Chol-Hyok Kim ◽  
Stefaan Cottenier ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Material ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Metal Phosphide ◽  
First Principles Study ◽  
Metal Phosphides ◽  
Large Lattice

In the search for better thermoelectric materials, metal phosphides have not been considered to be viable candidates so far, due to their large lattice thermal conductivity. Here we study thermoelectric...

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.

scholarly journals Thermoelectric properties of Cu3SbSe3 with intrinsically ultralow lattice thermal conductivity

2014 ◽  
Vol 2 (38) ◽  
pp. 15829-15835 ◽  
Author(s):  
Kriti Tyagi ◽  
Bhasker Gahtori ◽  
Sivaiah Bathula ◽  
A. K. Srivastava ◽  
A. K. Shukla ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Solid State ◽  
Spark Plasma Sintering ◽  
Thermoelectric Properties ◽  
Solid State Reaction ◽  
Electrical Transport ◽  
Single Phase ◽  
Lattice Thermal Conductivity ◽  
Plasma Sintering ◽  
Spark Plasma

Intrinsically ultra-low thermal conductivity and electrical transport in single-phase Cu2SbSe3 synthesized employing a solid state reaction and spark plasma sintering.

scholarly journals Ultralow lattice thermal conductivity and high thermoelectric performance of monolayer KCuTe: a first principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (62) ◽  
pp. 36301-36307 ◽  
Author(s):  
Jinjie Gu ◽  
Lirong Huang ◽  
Shengzong Liu
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
First Principles Study ◽  
First Time

The excellent thermoelectric performance of monolayer KCuTe is discovered by first-principles study for the first time.

scholarly journals Electrical Transport and Thermoelectric Properties of SnSe–SnTe Solid Solution

Materials ◽  
2019 ◽  
Vol 12 (23) ◽  
pp. 3854 ◽  
Author(s):  
Jun-Young Cho ◽  
Muhammad Siyar ◽  
Woo Chan Jin ◽  
Euyheon Hwang ◽  
Seung-Hwan Bae ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Solid Solution ◽  
Electrical Conductivity ◽  
Single Crystal ◽  
Carrier Concentration ◽  
Electrical Transport ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Practical Applications ◽  
Defect Sites

SnSe is considered as a promising thermoelectric (TE) material since the discovery of the record figure of merit (ZT) of 2.6 at 926 K in single crystal SnSe. It is, however, difficult to use single crystal SnSe for practical applications due to the poor mechanical properties and the difficulty and cost of fabricating a single crystal. It is highly desirable to improve the properties of polycrystalline SnSe whose TE properties are still not near to that of single crystal SnSe. In this study, in order to control the TE properties of polycrystalline SnSe, polycrystalline SnSe–SnTe solid solutions were fabricated, and the effect of the solid solution on the electrical transport and TE properties was investigated. The SnSe1−xTex samples were fabricated using mechanical alloying and spark plasma sintering. X-ray diffraction (XRD) analyses revealed that the solubility limit of Te in SnSe1−xTex is somewhere between x = 0.3 and 0.5. With increasing Te content, the electrical conductivity was increased due to the increase of carrier concentration, while the lattice thermal conductivity was suppressed by the increased amount of phonon scattering. The change of carrier concentration and electrical conductivity is explained using the measured band gap energy and the calculated band structure. The change of thermal conductivity is explained using the change of lattice thermal conductivity from the increased amount of phonon scattering at the point defect sites. A ZT of ~0.78 was obtained at 823 K from SnSe0.7Te0.3, which is an ~11% improvement compared to that of SnSe.

scholarly journals Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Ji Qi ◽  
Baojuan Dong ◽  
Zhe Zhang ◽  
Zhao Zhang ◽  
Yanna Chen ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Single Crystals ◽  
Layered Structure ◽  
First Principles ◽  
Sound Speed ◽  
Lattice Dynamics ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Atomic Structures ◽  
Order Of Magnitude

Abstract A solid with larger sound speeds usually exhibits higher lattice thermal conductivity. Here, we report an exception that CuP2 has a quite large mean sound speed of 4155 m s−1, comparable to GaAs, but single crystals show very low lattice thermal conductivity of about 4 W m−1 K−1 at room temperature, one order of magnitude smaller than GaAs. To understand such a puzzling thermal transport behavior, we have thoroughly investigated the atomic structures and lattice dynamics by combining neutron scattering techniques with first-principles simulations. This compound crystallizes in a layered structure where Cu atoms forming dimers are sandwiched in between P atomic networks. In this work, we reveal that Cu atomic dimers vibrate as a rattling mode with frequency around 11 meV, which is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low lattice thermal conductivity.

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