Band Structures and Transport Properties of Half-Heusler Compounds NbMSb (M = Fe, Ru)

2016 ◽  
Vol 847 ◽  
pp. 171-176
Author(s):  
Teng Fang ◽  
Shu Qi Zheng ◽  
Hong Chen ◽  
Peng Zhang
Keyword(s):  
Transport Properties ◽  
Valence Band Maximum ◽  
Thermoelectric Generators ◽  
Heusler Compounds ◽  
Boltzmann Transport ◽  
Band Structures ◽  
Seebeck Coefficients ◽  
Electrical Conductivities ◽  
Scattering Time ◽  
P Type

The band structures and transport properties of Half-Heusler compounds NbFeSb and NbRuSb were studied using ab initio calculations and the Boltzmann transport equation with constant scattering time approximation (CSTA). Both compounds were identified as good p-type thermoelectric materials because of the combination of heavy and light bands in the valence band maximum (VBM). The Seebeck coefficients for NbRuSb were lower than that for NbFeSb; while the electrical conductivities for NbRuSb were little higher than that for NbFeSb. Consequently, the power factors in the p-type regimes for both compounds were similar at a given temperature. NbFeSb and NbRuSb could be efficient materials for thermoelectric generators based on the results in the present investigation.

scholarly journals Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Ning Wang ◽  
Menglu Li ◽  
Haiyan Xiao ◽  
Zhibin Gao ◽  
Zijiang Liu ◽  
...  
Keyword(s):  
Density Functional ◽  
Transport Theory ◽  
Relaxation Times ◽  
Wide Band ◽  
Type Systems ◽  
Model Systems ◽  
Boltzmann Transport ◽  
Seebeck Coefficients ◽  
Boltzmann Transport Theory ◽  
P Type

AbstractBand degeneracy is effective in optimizing the power factors of thermoelectric (TE) materials by enhancing the Seebeck coefficients. In this study, we demonstrate this effect in model systems of layered oxyselenide family by the density functional theory (DFT) combined with semi-classical Boltzmann transport theory. TE transport performance of layered LaCuOSe and BiCuOSe are fully compared. The results show that due to the larger electrical conductivities caused by longer electron relaxation times, the n-type systems show better TE performance than p-type systems for both LaCuOSe and BiCuOSe. Besides, the conduction band degeneracy of LaCuOSe leads to a larger Seebeck coefficient and a higher optimal carrier concentration than n-type BiCuOSe, and thus a higher power factor. The optimal figure of merit (ZT) value of 1.46 for n-type LaCuOSe is 22% larger than that of 1.2 for n-type BiCuOSe. This study highlights the potential of wide band gap material LaCuOSe for highly efficient TE applications, and demonstrates that inducing band degeneracy by cations substitution is an effective way to enhance the TE performance of layered oxyselenides.

Electronic Structure and Transport Properties of La2Zr2O7 Pyrochlore from First Principles

2018 ◽  
Vol 281 ◽  
pp. 767-773
Author(s):  
Zheng Li ◽  
Wei Pan
Keyword(s):  
Thermal Conductivity ◽  
Transport Properties ◽  
Electron Concentration ◽  
Boltzmann Transport ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Electronic Thermal Conductivity ◽  
Transport Calculation ◽  
Scattering Time ◽  
High Temperature Electronic

The first principle calculation as well as the Boltzmann transport calculation have been employed to study the high temperature electronic transport properties of pyrochlore La2Zr2O7. Combing constant scattering time approximation and experiment data, the electronic thermal conductivity and electron concentration are calculated as a function of temperature. The electronic thermal conductivity is 2.6×10-4 W/(m.s) at 1270K and 7.2×10-3 W/(m.s) at 1770K. The electron concentration increase rapidly with when the temperature is above 1600K.

Thermoelectric properties control of Half-Heusler compounds by lattice defects and interfaces introduced based on the close relationship with Heusler compounds

2015 ◽  
Vol 1760 ◽  
Author(s):  
Yoshisato Kimura ◽  
Yaw-Wang Chai ◽  
Toshinori Oniki ◽  
Takahiko Itagaki ◽  
Shinya Otani
Keyword(s):  
Seebeck Coefficient ◽  
Lattice Defects ◽  
Heusler Compounds ◽  
Nano Structure ◽  
Heusler Phase ◽  
Site Occupation ◽  
Seebeck Coefficients ◽  
Close Relationship ◽  
Vacancy Site ◽  
P Type

ABSTRACTHalf-Heusler MNiSn (M=Ti, Zr, Hf) compounds are well-known, excellent n-type thermoelectric materials. The n-type Seebeck coefficients of ZrNiSn are reduced because of the precipitation of the metallic Heusler ZrNi2Sn phase. An excellent n-type Seebeck coefficient can be converted to p-type based on the vacancy site occupation by the solute Co atoms in the half-Heusler TiNiSn phase as well as ZrNiSn. The Heusler phase precipitates, including their precursor nano-structure in the half-Heusler matrix and the vacancy site occupation of the half-Heusler phase, are regarded as lattice defects based on the crystallographically and thermodynamically close relationship between half-Heusler and Heusler phases.

Investigation of the Properties of Electrochemically Deposited Semiconductor Materials for Thermoelectric Applications

2003 ◽  
Vol 793 ◽  
Author(s):  
C.-K. Huang ◽  
J.A. Herman ◽  
N. Myung ◽  
J. R. Lim ◽  
J.-P. Fleurial
Keyword(s):  
Seebeck Coefficient ◽  
Transport Properties ◽  
Carrier Concentration ◽  
Direction Parallel ◽  
Seebeck Coefficients ◽  
Before And After ◽  
Electrochemically Deposited ◽  
High Seebeck Coefficient ◽  
Preliminary Study ◽  
P Type

ABSTRACTAt JPL, it is our desire to fabricate thermoelectric micro-devices for power generation and cooling applications using an electrochemical deposition (ECD) technique. We believe that the performance of our current micro-device developed is limited by the properties of the ECD materials. Therefore, the objective of this study is to develop ECD methods for obtaining n-type Bi2Te3 and p-type Bi2-xSbxTe3 thermoelectric materials with near bulk properties, as well as optimizing morphology and transport properties. The films of Bi2Te3 and Bi2-xSbxTe3 were initially obtained under various ECD conditions. Seebeck coefficients and transport properties were then measured along the direction parallel to the substrates before and after annealing at 250°C for 2hrs. From the data obtained, ECD n-Bi2Te3 material can achieve a high Seebeck coefficient (-189 μV/K) when it is deposited at –200 mV vs. SCE. The in-plane resistivity, in-plane mobility, and carrier concentration are 3.0 mohm-cm, 31 cm2 V−1 S−1, and 6.79 × 1019 cm−3, respectively. As for the p-type Bi2-xSbxTe3, it is possible to achieve a high Seebeck coefficient (+295 μV/K) when it is deposited at 0.3 mA/cm2. The in-plane resistivity, in-plane mobility, and carrier concentration are 9.8374 mohm-cm, 66.58 cm2 V−1 S−1, and 9.54 × 1018 cm−3, respectively. From the results of our preliminary study, we have found the conditions for depositing high quality Bi2Te3 and Bi2-xSbxTe3 materials with thermoelectric properties comparable to those of their state-of-the-art bulk samples.

scholarly journals Electronic structure and thermoelectric properties of full Heusler compounds Ca2YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb)

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28501-28508
Author(s):  
Yang Hu ◽  
Yurong Jin ◽  
Guangbiao Zhang ◽  
Yuli Yan
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Combination Method ◽  
Heusler Compounds ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Full Heusler

We investigate the transport properties of bulk Ca2YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb) by a combination method of first-principles and Boltzmann transport theory.

ELECTRONIC AND TRANSPORT PROPERTIES OF THERMOELECTRIC Ru2Si3

2013 ◽  
Vol 06 (05) ◽  
pp. 1340013 ◽  
Author(s):  
DAVID J. SINGH ◽  
DAVID PARKER
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
First Principles ◽  
Doping Level ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Temperature Dependent ◽  
Boltzmann Transport Theory ◽  
P Type

We report calculations of the doping and temperature dependent thermopower of Ru 2 Si 3 based on Boltzmann transport theory and the first principles electronic structure. We find that the performance reported to date can be significantly improved by optimization of the doping level and that ultimately n-type should have higher ZT than p-type.

Transport properties of Co-based Heusler compounds Co2VAl and Co2VGa: spin-polarized DFT+U

RSC Advances ◽  
2016 ◽  
Vol 6 (59) ◽  
pp. 54001-54012 ◽  
Author(s):  
A. H. Reshak
Keyword(s):  
Transport Properties ◽  
Heusler Compounds ◽  
Band Structures ◽  
Electronic Band ◽  
Spin Polarized ◽  
Electronic Band Structures

The transport properties of Co2VAl and Co2VGa were calculated based on the calculated spin-polarized electronic band structures using the semi-classical Boltzmann theory as incorporated in BoltzTraP.

First-principles study on band gaps and transport properties of van der Waals WSe2/WTe2 heterostructure

2021 ◽  
Vol 76 (4) ◽  
pp. 361-370
Author(s):  
Yan Luo ◽  
Wang-Li Tao ◽  
Cui-E. Hu ◽  
Yan Cheng ◽  
Guang-Fu Ji
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Transport Theory ◽  
Van Der Waals ◽  
Band Gaps ◽  
Boltzmann Transport ◽  
Band Structures ◽  
Boltzmann Transport Theory

Abstract Transition metal disulfides (TMDCs) have attracted extensive attention in recent years for their novel physical and chemical properties. Based on the first-principles calculations together with semi-classical Boltzmann transport theory, we explored the electronic structures and transport properties of van der Waals WSe2/WTe2 heterostructure. WSe2/WTe2 heterostructure has distinctive hexagon structure and isotropic thermal transport properties. To prove the accuracy of band structure, both Perdew–Burke–Eruzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE06) have been used to calculate the band structures. We simulated the band structures under uniaxial and biaxial strains from −8% to +8% and found that all band gaps calculated by HSE06 are larger than results calculated by PBE. More importantly, it was found that when the biaxial strain reaches ±8%, it undergone semiconductor to metal and the dynamic stabilities of WSe2/WTe2 heterostructure have been predicted at the same time. We calculated the mobilities of electrons and holes and found that the mobility of holes is larger than that of electrons. The obtained lattice thermal conductivity (LTC) of WSe2/WTe2 heterostructure at room temperature (70.694 W/mK) is significantly higher than other transition metal tellurium and transition metal selenium, such as PdSe2 (2.91 W/mK) and PdTe2 (1.42 W/mK) monolayers. Our works further enrich studies on the strain dependence of electronic structures and predicted high LTC of WSe2/WTe2 heterostructure, which provide the theoretical basis for experiments in the future.

scholarly journals Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi2Te3) System Compounds

Materials ◽  
2021 ◽  
Vol 14 (15) ◽  
pp. 4086
Author(s):  
Weiliang Ma ◽  
Marie-Christine Record ◽  
Jing Tian ◽  
Pascal Boulet
Keyword(s):  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Compressive Strain ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Band Engineering ◽  
Seebeck Coefficients ◽  
The Density Functional Theory ◽  
P Type ◽  
Narrow Band Gap Semiconductors

Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi2Te3) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5. All the fully relaxed Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5 compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for p-type Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi2Te3 and PbBi2Te4. This study shows that the TE performance of the n(PbTe)-m(Bi2Te3) compounds is modified under strains.

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