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 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 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.

Preferential phonon scattering and low energy carrier filtering by interfaces of in situ formed InSb nanoprecipitates and GaSb nanoinclusions for enhanced thermoelectric performance of In0.2Co4Sb12

2020 ◽  
Vol 49 (44) ◽  
pp. 15883-15894
Author(s):  
Sanyukta Ghosh ◽  
Gyan Shankar ◽  
Anirudha Karati ◽  
Gerda Rogl ◽  
Peter Rogl ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Energy Carrier ◽  
Low Energy ◽  
Thermoelectric Performance

The dispersion of GaSb and InSb nanoinclusions in In-filled Co4Sb12 results in low lattice thermal conductivity and high thermoelectric performance.

scholarly journals First-principles prediction of structural stability and thermoelectric properties of SrGaSnH

RSC Advances ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 3304-3314
Author(s):  
Enamul Haque ◽  
Mizanur Rahaman
Keyword(s):  
Thermal Conductivity ◽  
Structural Stability ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure

Weak anharmonicity: the weak anharmonicity leads to weak phonon scattering in SrGaSnH. Thus, SrGaSnH intrinsically possesses a high lattice thermal conductivity (kl).. Such large κl dramatically reduces the thermoelectric figure of merit.

scholarly journals Intrinsic nanostructure induced ultralow thermal conductivity yields enhanced thermoelectric performance in Zintl phase Eu2ZnSb2

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Chen Chen ◽  
Zhenzhen Feng ◽  
Honghao Yao ◽  
Feng Cao ◽  
Bing-Hua Lei ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
High Mobility ◽  
Partial Ordering ◽  
Thermoelectric Performance ◽  
Local Order ◽  
Conductivity Measurements ◽  
Zintl Phase ◽  
Site Disorder

AbstractThe Zintl thermoelectric phase Eu2ZnSb2 has a remarkable combination of high mobility and low thermal conductivity that leads to good thermoelectric performance. The key feature of this compound is a crystal structure that has a Zn-site with a 50% occupancy. Here we use comparison of experimental thermal conductivity measurements and first principles thermal conductivity calculations to characterize the thermal conductivity reduction. We find that partial ordering, characterized by local order, but Zn-site disorder on longer scales, leads to an intrinsic nanostructuring induced reduction in thermal conductivity, while retaining electron mobility. This provides a direction for identifying Zintl compounds with ultralow lattice thermal conductivity and good electrical conductivity.

Enhancing thermoelectric performance of n-type PbSe via additional meso-scale phonon scattering

2017 ◽  
Vol 4 (4) ◽  
pp. 719-726 ◽  
Author(s):  
Xin Qian ◽  
Lei Zheng ◽  
Yu Xiao ◽  
Cheng Chang ◽  
Li-Dong Zhao
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Performance ◽  
System P ◽  
Meso Scale

By introducing mesostructures, the lattice thermal conductivity at 300 K can be reduced from ∼1.3 W m−1 K−1 to ∼1.2 W m−1 K−1, and ∼0.9 W m−1 K−1 to ∼0.6 W m−1 K−1 at 923 K in an n-type PbSe–PbS system.

scholarly journals First-Principles Study on Lattice Dynamics and Thermal Conductivity of Thermoelectric Intermetallics Fe3Al2Si3

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 388
Author(s):  
Naoki Sato ◽  
Yoshiki Takagiwa
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Microscopic Mechanism ◽  
Practical Applications ◽  
Scattering Rate ◽  
Fine Microstructure ◽  
Thermal Displacements

Thermoelectric materials have been expected as a critical underlying technology for developing an autonomous power generation system driven at near room temperature. For this sake, Fe3Al2Si3 intermetallic compound is a promising candidate, though its high lattice thermal conductivity is a bottleneck toward practical applications. Herein, we have performed the first-principles calculations to clarify the microscopic mechanism of thermal transport and establish effective ways to reduce the lattice thermal conductivity of Fe3Al2Si3. Our calculations show that the lowest-lying optical mode has a significant contribution from Al atom vibration. It should correspond to large thermal displacements Al atoms. However, these behaviors do not directly cause an increase of the 3-phonon scattering rate. The calculated lattice thermal conductivity shows a typical temperature dependence and moderate magnitude. From the calculated thermal conductivity spectrum and cumulative thermal conductivity, we can see that there is much room to reduce the lattice thermal conductivity. We can expect that heavy-element doping on Al site and controlling fine microstructure are effective strategies to decrease the lattice thermal conductivity. This work suggests useful information to manipulate the thermal transport of Fe3Al2Si3, which will make this material closer to practical use.

Ultralow lattice thermal conductivity and high thermoelectric performance of penta-Sb2C monolayer: A first principles study

2021 ◽  
Vol 130 (18) ◽  
pp. 185104
Author(s):  
Xin Liu ◽  
Dingbo Zhang ◽  
Hui Wang ◽  
Yuanzheng Chen ◽  
Hongyan Wang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
First Principles Study

scholarly journals Soft anharmonic phonons and ultralow thermal conductivity in Mg3(Sb, Bi)2 thermoelectrics

2021 ◽  
Vol 7 (21) ◽  
pp. eabg1449
Author(s):  
Jingxuan Ding ◽  
Tyson Lanigan-Atkins ◽  
Mario Calderón-Cueva ◽  
Arnab Banerjee ◽  
Douglas L. Abernathy ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Inelastic Neutron ◽  
Phonon Softening ◽  
X Ray ◽  
X Ray Scattering ◽  
Transverse Acoustic ◽  
Scattering Phase

The candidate thermoelectric compounds Mg3Sb2 and Mg3Bi2 show excellent performance near ambient temperature, enabled by an anomalously low lattice thermal conductivity (κl) comparable to those of much heavier PbTe or Bi2Te3. Contrary to common mass-trend expectations, replacing Mg with heavier Ca or Yb yields a threefold increase in κl in CaMg2Sb2 and YbMg2Bi2. Here, we report a comprehensive analysis of phonons in the series AMg2X2 (A = Mg, Ca, and Yb; X = Bi and Sb) based on inelastic neutron/x-ray scattering and first-principles simulations and show that the anomalously low κl of Mg3X2 has inherent phononic origins. We uncover a large phonon softening and flattening of low-energy transverse acoustic phonons in Mg3X2 compared to the ternary analogs and traced to a specific Mg-X bond, which markedly enlarges the scattering phase-space, enabling the threefold tuning in κl. These results provide key insights for manipulating phonon scattering without the traditional reliance on heavy elements.

scholarly journals Strategy of extra Zr doping on the enhancement of thermoelectric performance for TiZrxNiSn synthesized by a modified solid-state reaction

2021 ◽  
Author(s):  
Jun-Liang Chen ◽  
Hengquan Yang ◽  
Chengyan Liu ◽  
Jisheng Liang ◽  
Lei Miao ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Solid State ◽  
Power Factor ◽  
Solid State Reaction ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Heusler Alloys ◽  
Thermoelectric Performance ◽  
Good Mechanical Property ◽  
Large Power

Abstract Half-Heusler alloys, which possess the advantages of high thermal stability, large power factor and good mechanical property, have been attracted increasing interest in mid-temperature thermoelectric application. In this work, the extra Zr-doped TiZrxNiSn samples were successfully prepared by a modified solid-state reaction followed by spark plasma sintering. It demonstrates that extra Zr doping could not only improve the power factor on account of an increase in Seebeck coefficient but also suppress the lattice thermal conductivity originated from the strengthened phonon scattering by the superlattice nanodomains and the secondary nanoparticles. As a consequence, an increased power factor of 3.29 mW m− 1 K− 2 and a decreased lattice thermal conductivity of 1.74 W m− 1 K− 1 are achieved in TiZr0.015NiSn, leading to a peak ZT as high as 0.88 at 773 K and an average ZT value up to 0.62 in the temperature range of 373 − 773 K. This work gives a guidance for optimizing the thermoelectric performance of TiNiSn-based alloys by modulating the microstructures on the secondary nanophases and superlattice nanodomains.

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