Potential thermoelectric materials: first-principles prediction of low lattice thermal conductivity of two-dimensional (2D) orthogonal ScX2 (X = C and N) compounds

2021 ◽  
Author(s):  
Shipeng Bi ◽  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Zheng Chang ◽  
Xiaoliang Zhang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Single Layer ◽  
Two Dimensional ◽  
C And N ◽  
N Compounds

Single-layer o-ScC2 and o-ScN2 express extremely low lattice TCs, and o-ScN2 expresses lower TC comparing with o-ScC2 in the Y direction. Both of the two materials show significant anisotropy.

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...

First-Principles Study on Mn-Doped TiFeSb Half-Heusler Thermoelectric Materials

2013 ◽  
Vol 762 ◽  
pp. 471-475 ◽  
Author(s):  
Zhong Hong Lai ◽  
Jian Ma ◽  
Jing Chuan Zhu
Keyword(s):  
Thermal Conductivity ◽  
Density Of States ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Mechanical Stability ◽  
Electronic Conductivity ◽  
Phonon Transport ◽  
Doping Amount ◽  
Mn Doped

The 8.33at% Mn-doped TiFeSb half-heusler thermoelectric materials were studied by first-principles in this paper. The space occupying of Mn atoms in Mn-doped TiFeSb system was studied according to thermodynamic stability, mechanical stability, and density of states at the Fermi level. The results show that Mn atoms would substitute Ti atoms preferentially at 8.33at% doping amount. The electronic and phonon transport properties were calculated in TiFeSb and (Ti0.75Mn0.25)FeSb to characterize their electronic and thermal conductivity. The results indicate that Mn-doping can increase the power factor due to improving the electronic conductivity while reducing the lattice thermal conductivity. Therefore, the (Ti0.75Mn0.25)FeSb are expected to show better thermoelectric properties than TiFeSb.

Stretchable and dynamically stable promising two-dimensional thermoelectric materials: ScP and ScAs

2019 ◽  
Vol 7 (20) ◽  
pp. 12604-12615 ◽  
Author(s):  
Kulwinder Kaur ◽  
Devaraj Murali ◽  
B. R. K. Nanda
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Materials ◽  
Lattice Thermal Conductivity ◽  
Two Dimensional

We present two newly designed 2D thermoelectric materials ScP and ScAs, which are stretchable up to 14%, stable up to 700 K, and can have lattice thermal conductivity as low as 0.45 W m−1 K−1.

Thermoelectric properties of two-dimensional selenene and tellurene from group-VI elements

2018 ◽  
Vol 20 (37) ◽  
pp. 24250-24256 ◽  
Author(s):  
Chensheng Lin ◽  
Wendan Cheng ◽  
Guoliang Chai ◽  
Hao Zhang
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Lattice Thermal Conductivity ◽  
Single Layer ◽  
Two Dimensional ◽  
Group Vi ◽  
Two Dimensional Materials

Tellurene: the lowest lattice thermal conductivity among single-layer elemental two-dimensional materials.

Quadruple-layers group-IV tellurides: Low thermal conductivity and high performance two-dimensional thermoelectric materials

2021 ◽  
Author(s):  
Qianglin Wei ◽  
Xueliang Zhu ◽  
Peng-Fei Liu ◽  
Yiyuan Wu ◽  
Jiangjiang Ma ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
Group Iv ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Low Thermal Conductivity

Through first-principles calculations, we report the thermoelectric properties of two-dimensional (2D) hexagonal group-IV tellurides XTe (X= Ge, Sn and Pb), with quadruple layers (QL) in Te-X-X-Te stackting sequence, as promising...

scholarly journals The origin of the lattice thermal conductivity enhancement at the ferroelectric phase transition in GeTe

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Đorđe Dangić ◽  
Olle Hellman ◽  
Stephen Fahy ◽  
Ivana Savić
Keyword(s):  
Phase Transition ◽  
Thermal Conductivity ◽  
Phase Transitions ◽  
Thermoelectric Materials ◽  
Ferroelectric Phase Transition ◽  
Lattice Thermal Conductivity ◽  
Ferroelectric Phase ◽  
Structural Phase ◽  
High Symmetry ◽  
Structural Phase Transitions

AbstractThe proximity to structural phase transitions in IV-VI thermoelectric materials is one of the main reasons for their large phonon anharmonicity and intrinsically low lattice thermal conductivity κ. However, the κ of GeTe increases at the ferroelectric phase transition near 700 K. Using first-principles calculations with the temperature dependent effective potential method, we show that this rise in κ is the consequence of negative thermal expansion in the rhombohedral phase and increase in the phonon lifetimes in the high-symmetry phase. Strong anharmonicity near the phase transition induces non-Lorentzian shapes of the phonon power spectra. To account for these effects, we implement a method of calculating κ based on the Green-Kubo approach and find that the Boltzmann transport equation underestimates κ near the phase transition. Our findings elucidate the influence of structural phase transitions on κ and provide guidance for design of better thermoelectric materials.

Investigation of Thermoelectric Materials: Substitution effect of Bi on the Ag1-xPb18MTe20 (M = Sb, Bi) (x = 0, 0.14, 0.3)

2007 ◽  
Vol 1044 ◽  
Author(s):  
Mi-kyung Han ◽  
Huijun Kong ◽  
Ctirad Uher ◽  
Mercouri G Kanatzidis
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Materials ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Substitution Effect ◽  
Dimensionless Figure Of Merit ◽  
The Matrix ◽  
Mass Fluctuation

AbstractWe performed comparative investigations of the Ag1-xPb18MTe20 (M = Bi, Sb) (x = 0, 0.14, 0.3) system to better understand the roles of Sb and Bi on the thermoelectric properties. In both systems, the electrical conductivity nearly keeps the same values, while the Seebeck coefficient decreases dramatically in going from Sb to Bi. Compared to the lattice thermal conductivity of PbTe, that of AgPb18BiTe20 is substantially reduced. The lattice thermal conductivity of the Bi analog, however, is higher than that of AgPb18SbTe20 and this is attributed largely to the decrease in the degree of mass fluctuation between the nanostructures and the matrix (for the Bi analog). As a result the dimensionless figure of merit ZT of Ag1-xPb18MTe20 (M = Bi) is found to be smaller than that of Ag1-xPb18MTe20 (M = Sb).

Intrinsically Low Lattice Thermal Conductivity in Natural Superlattice (Bi2)m(Bi2Te3)n Thermoelectric Materials

2021 ◽  
Vol 33 (4) ◽  
pp. 1140-1148
Author(s):  
Hao Zhu ◽  
Chenchen Zhao ◽  
Pengfei Nan ◽  
Xiao-ming Jiang ◽  
Jiyin Zhao ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Materials ◽  
Lattice Thermal Conductivity ◽  
Natural Superlattice
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