A High Thermoelectric Performance ZT in p-Type LaSe2 Crystal

2021 ◽  
Vol 871 ◽  
pp. 203-207
Author(s):  
Jian Liu
Keyword(s):  
Thermal Conductivity ◽  
Power Factor ◽  
High Power ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Phonon Transport ◽  
Thermoelectric Performance ◽  
Boltzmann Transport ◽  
High Power Factor ◽  
P Type

In this work, we use first principles DFT calculations, anharmonic phonon scatter theory and Boltzmann transport method, to predict a comprehensive study on the thermoelectric properties as electronic and phonon transport of layered LaSe2 crystal. The flat-and-dispersive type band structure of LaSe2 crystal offers a high power factor. In the other hand, low lattice thermal conductivity is revealed in LaSe2 semiconductor, combined with its high power factor, the LaSe2 crystal is considered a promising thermoelectric material. It is demonstrated that p-type LaSe2 could be optimized to exhibit outstanding thermoelectric performance with a maximum ZT value of 1.41 at 1100K. Explored by density functional theory calculations, the high ZT value is due to its high Seebeck coefficient S, high electrical conductivity, and low lattice thermal conductivity .

Thermoelectric Performance of ZrNX (X = Cl, Br, I) Monolayers

2021 ◽  
Author(s):  
Wenwu Shi ◽  
Nina Ge ◽  
Xinzhong Wang ◽  
Zhiguo Wang
Keyword(s):  
Thermal Conductivity ◽  
Power Factor ◽  
High Power ◽  
Thermoelectric Materials ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
Low Thermal Conductivity ◽  
High Power Factor

Low thermal conductivity and high power factor are essential for the efficient thermoelectric materials. The lattice thermal conductivity can be reduced by reducing the dimension of materials, thus improving the...

Origin of high thermoelectric performance with a wide range of compositions for BixSb2−xTe3 single quintuple layers

2019 ◽  
Vol 21 (3) ◽  
pp. 1315-1323 ◽  
Author(s):  
Zhen Li ◽  
Siyu Han ◽  
Yuanchun Pan ◽  
Naihua Miao ◽  
Jian Zhou ◽  
...  
Keyword(s):  
Power Factor ◽  
High Power ◽  
Thermoelectric Performance ◽  
High Power Factor ◽  
Wide Range ◽  
Valence Bands ◽  
P Type

The high power factor of a p-type BST single QL is ensured by the robust multi-valley character of valence bands.

Thermoelectric performance of MoSi(2)As(4) monolayer

2022 ◽  
Author(s):  
Yuhong Huang ◽  
Xuanhong Zhong ◽  
Hongkuan Yuan ◽  
Hong Chen
Keyword(s):  
Figure Of Merit ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
Potential Candidate ◽  
Boltzmann Transport ◽  
Maximal Power ◽  
Thermoelectric Figure ◽  
Functional Theory ◽  
P Type

Abstract Thermoelectric performance of MoSi2As4 monolayer is investigated using density functional theory combined with Boltzmann transport theoy. The maximal power factors of n- and p-type by PBE (HSE06) functional are 7.73 (48.31) and 32.84 (30.50) mW m-1 K-2 at the temperature of 1200 K, respectively. The lattice thermal conductivity is less than 30 W m-1 K-1 above 800 K. The thermoelectric figure of merit can reach 0.33 (0.58) and 0.90 (0.81) using PBE (HSE06) functional for n- and p-type under appropriate carrier concentration at 1200K, respectively. Thus, the p-type MoSi2As4 monolayer is predicted to be a potential candidate for high-temperature thermoelectric applications.

High thermoelectric performance of superionic argyrodite compound Ag8SnSe6

2016 ◽  
Vol 4 (24) ◽  
pp. 5806-5813 ◽  
Author(s):  
Lin Li ◽  
Yuan Liu ◽  
Jiyan Dai ◽  
Aijun Hong ◽  
Min Zeng ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Material ◽  
Power Factor ◽  
High Power ◽  
Figure Of Merit ◽  
Environmentally Friendly ◽  
Thermoelectric Performance ◽  
Low Thermal Conductivity ◽  
High Power Factor ◽  
High Figure

A good thermoelectric material usually has a high power factor and low thermal conductivity for high figure of merit (ZT), and is also environmentally friendly and economical.

scholarly journals Ternary selenides A2Sb4Se8 (A = K, Rb and Cs) as an n-type thermoelectric material with high power factor and low lattice thermal conductivity: importance of the conformationally flexible Sb–Se–Se–Sb bridges

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 14415-14421
Author(s):  
Changhoon Lee ◽  
Sujee Kim ◽  
Won-Joon Son ◽  
Ji-Hoon Shim ◽  
Myung-Hwan Whangbo
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Thermoelectric Material ◽  
Power Factor ◽  
High Power ◽  
High Performance ◽  
Lattice Thermal Conductivity ◽  
High Power Factor

The ternary selenides A2Sb4Se8 (A = K, Rb, Cs) are predicted to be a high-performance n-type thermoelectric material, and the conformationally-flexible Sb–Se(2)–Se(2)–Sb bridges are crucial in determining the thermoelectric properties of A2Sb4Se8.

scholarly journals High Thermoelectric Performance Achieved in Sb-Doped GeTe by Manipulating Carrier Concentration and Nanoscale Twin Grains

Materials ◽  
2022 ◽  
Vol 15 (2) ◽  
pp. 406
Author(s):  
Chao Li ◽  
Haili Song ◽  
Zongbei Dai ◽  
Zhenbo Zhao ◽  
Chengyan Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Power Factor ◽  
High Power ◽  
Hole Concentration ◽  
Thermoelectric Performance ◽  
Significant Suppression ◽  
Valence States ◽  
High Power Factor ◽  
Sb Doping

Lead-free and eco-friendly GeTe shows promising mid-temperature thermoelectric applications. However, a low Seebeck coefficient due to its intrinsically high hole concentration induced by Ge vacancies, and a relatively high thermal conductivity result in inferior thermoelectric performance in pristine GeTe. Extrinsic dopants such as Sb, Bi, and Y could play a crucial role in regulating the hole concentration of GeTe because of their different valence states as cations and high solubility in GeTe. Here we investigate the thermoelectric performance of GeTe upon Sb doping, and demonstrate a high maximum zT value up to 1.88 in Ge0.90Sb0.10Te as a result of the significant suppression in thermal conductivity while maintaining a high power factor. The maintained high power factor is due to the markable enhancement in the Seebeck coefficient, which could be attributed to the significant suppression of hole concentration and the valence band convergence upon Sb doping, while the low thermal conductivity stems from the suppression of electronic thermal conductivity due to the increase in electrical resistivity and the lowering of lattice thermal conductivity through strengthening the phonon scattering by lattice distortion, dislocations, and twin boundaries. The excellent thermoelectric performance of Ge0.90Sb0.10Te shows good reproducibility and thermal stability. This work confirms that Ge0.90Sb0.10Te is a superior thermoelectric material for practical application.

scholarly journals High Thermoelectric Performance Achieved in Sb-doped GeTe by Manipulating Carrier Concentration and Nanoscale Twin Grains

2021 ◽  
Author(s):  
Chao Li ◽  
Haili Song ◽  
Lei Miao ◽  
Chengqiang Cui ◽  
Chengyan Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Power Factor ◽  
High Power ◽  
Thermoelectric Performance ◽  
Significant Suppression ◽  
Practical Application ◽  
Promising Candidate ◽  
High Power Factor ◽  
High Maximum ◽  
Sb Doping

Abstract Lead-free and eco-friendly GeTe shows a promising candidate for mid-temperature thermoelectric application. However, a low Seebeck coefficient due to its intrinsically high holes concentration that induced by Ge vacancies, and a relatively high thermal conductivity result in an inferior thermoelectric performance of pristine GeTe. However, extrinsic atoms Sb, Bi, and Y could play a crucial role in regulating the holes concentration of GeTe because of their relatively high solubility. Here we investigate the thermoelectric performance of the GeTe upon Sb doping, and demonstrate a high maximum zT value up to 1.88 could be achieved in Ge 0.90 Sb 0.10 Te as a result of the significant suppression in thermal conductivity while holding a high power factor. Where the maintained high power factor is due to the markable enhancement in S , which could be attributed to the significant suppression of holes concentration and the valence band convergence upon Sb doping; while the low thermal conductivity stems from the suppression of electronic thermal conductivity due to the increase in electrical resistivity and the lowering of lattice thermal conductivity through strengthening the phonons scattering by the lattice distortion, dislocations, and twin boundaries. Aside from the excellent thermoelectric performance, Ge 0.90 Sb 0.10 Te also shows good reproducibility, as well as thermal stability. This work confirms the Ge 0.90 Sb 0.10 Te is a superior thermoelectric material for practical application.

scholarly journals Phonon Transport and Thermoelectric Properties of Imidazole-Graphyne

Materials ◽  
2021 ◽  
Vol 14 (19) ◽  
pp. 5604
Author(s):  
Yanyan Chen ◽  
Jie Sun ◽  
Wei Kang ◽  
Qian Wang
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
Hole Concentration ◽  
Chemical Properties ◽  
Phonon Transport ◽  
Thermoelectric Performance ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Carbon Based

The pentagon has been proven to be an important structural unit for carbon materials, leading to different physical and chemical properties from those of hexagon-based allotropes. Following the development from graphene to penta-graphene, a breakthrough has very recently been made for graphyne—for example, imidazole-graphyne (ID-GY) was formed by assembling experimentally synthesized pentagonal imidazole molecules and acetylenic linkers. In this work, we study the thermal properties and thermoelectric performance of ID-GY by combining first principle calculations with the Boltzmann transport theory. The calculated lattice thermal conductivity of ID-GY is 10.76 W/mK at 300 K, which is only one tenth of that of γ-graphyne (106.24 W/mK). A detailed analysis of the harmonic and anharmonic properties, including the phonon group velocity, phonon lifetime, atomic displacement parameter, and bond energy curves, reveals that the low lattice thermal conductivity can be attributed to the low Young’s modulus, low Debye temperature, and high Grüneisen parameter. Furthermore, at room temperature, ID-GY can reach a high ZT value of 0.46 with a 5.8 × 1012 cm−2 hole concentration, which is much higher than the value for many other carbon-based materials. This work demonstrates that changing structural units from hexagonal to pentagonal can significantly reduce the lattice thermal conductivity and enhance the thermoelectric performance of carbon-based materials.

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