Measuring thermoelectric property of nano-heterostructure

A method of measuring the thermoelectric power of nano-heterostructures based on four-probe scanning tunneling microscopy is presented. The process is composed of the in-situ fabrication of a tungsten-indium tip, the precise control of the tip-sample contact and the identification of thermoelectric potential. When the temperature of the substrate is elevated, while that of the tip is kept at room temperature, a thermoelectric potential occurs and can be detected by a current voltage measurement. As an example of its application, the method is demonstrated to be effective to measure the thermoelectric power in several systems. A Seebeck coefficient of tens of IxV/K is obtained in graphene epitaxially grown on Ru （0001） substrate and the thermoelectric potential polarity of this system is found to be the reverse of that of bare Ru （0001） substrate.

STUDY ON STRUCTURE,CHEMICAL BOND AND THERMOELECTRIC PROPERTY OF BORON CARBIDES

The correlation between structure, chemical bond and thermoelectric properties of boron carbides is discussed based on structural calculations with self-consistent-field discrete variation (SCF-DV-X-a) method, one of calculation methods of molecular orbital in quantum chemistry. Nine different structural models far calculation are proposed. The calculated results show that the chain is negatively charged and the icosahedron is positively charged, i. e. [C-B-B(C)](delta-) - [B11B(C)](delta+). The total strength of the five covalent bonds between an atom and its five co-ordinating atoms in the icosahedra is slightly larger than the three times of strength of a single bond. The bond between icosahedron and chain or between icosahedra is single bond, but the bond between boron in the middle of chain and carbon or other boron has the characteristic of a double bond. Models 3 and 4 (C-B-B-B11C) are the most stable and easily formed, and the charges of icosahedra of these two models are the lowest, so the disproportionation reaction occurs and the bipolaron forms easily, and the concentration of the carriers and conductivity are the largest, which is consistent with the experimental result that the conductivity has the largest value when the cat-ban content is 13.3%.

Enhanced thermoelectric property and stability of NiCr–NiSi thin film thermocouple on superalloy substrate

Thin film thermocouples（TFTCs） can provide fast and accurate surface temperature measurement with minimal impact on the physical characteristics of the supporting components. In this study, NiCr and NiSi films were prepared with radio frequency（RF） magnetron sputtering and the influences of vacuum annealing on the resistivity of the films were investigated. Afterward, NiCr-NiSi films were deposited on Ni-based superalloy substrates to form TFTCs. The overall dimension of the thermocouple is 64 mm in length, 8 mm in width and 30 lm in thickness. Compared with those of as-deposited sample, the thermoelectric property and stability of the TFTC are significantly improved by vacuum annealing of NiCr and NiSi films. The variation of the Seebeck coefficient of TFTC was discussed based on the size effect of NiCr and NiSi films. And a lower Seebeck coefficient of TFTC of 38.4 μV·℃^-1 is obtained.

Effects of Rattling Behavior of K and Cd Atoms along Different Directions in Anisotropic KCdAs on Lattice Thermal Transport and Thermoelectric Properties

We employ advanced first principles methodology,merging self-consistent phonon theory and the Boltzmann transport equation,to comprehensively explore the thermal transport and thermoelectric properties of KCdAs.Notably,the study accounts for the impact of quartic anharmonicity on phonon group velocities in the pursuit of lattice thermal conductivity and investigates 3ph and 4ph scattering processes on phonon lifetimes.Through various methodologies,including examining atomic vibrational modes and analyzing 3ph and 4ph scattering processes,the article unveils microphysical mechanisms contributing to the lowκL within KCdAs.Key features include significant anisotropy in Cd atoms,pronounced anharmonicity in K atoms,and relative vibrations in non-equivalent As atomic layers.Cd atoms,situated between As layers,exhibit rattling modes and strong lattice anharmonicity,contributing to the observed lowκL.Remarkably flat bands near the valence band maximum translate into high PF,aligning with ultralowκL for exceptional thermoelectric performance.Under optimal temperature and carrier concentration doping,outstanding ZT values are achieved:4.25(a(b)-axis,p-type,3×10^(19)cm^(−3),500 K),0.90(c-axis,p-type,5×10^(20)cm^(−3),700 K),1.61(a(b)-axis,n-type,2×10^(18)cm^(−3),700 K),and 3.06(c-axis,n-type,9×10^(17)cm^(−3),700 K).

Electronic Structures and Thermoelectric Properties of Two-Dimensional MoS2/MoSe2 Heterostructures

Thermoelectric properties of bulk and bilayer two-dimensional （2D） MoS2/MoSe2 het- erostructures are investigated using density functional theory in conjunction with semi- classical Boltzmann transport theory. It is predicted that the bulk 2D heterostructures could considerably enhance the thermoelectric properties as compared with the bulk MoSe2. The enhancement originates from the reduction in the band gap and the presence of interlayer van der Waals interactions. We therefore propose the 2D MoS2/MoSe2 heterostructures as a possible candidate material for thermoelectric applications.

Electronic Structure and Thermoelectric Properties of Ca_3Co_4O_9

The relation among electronic structure, chemical bond and thermoelectric property of Ca3 Co4 O9 was studied using density function and discrete variation method （DFT-DVM）. The gap between the highest valence band （HVB） and the lowest conduction band （LCB） shows a semiconducting property. Ca3 Co4 O9 consists of CoO2 and Ca2 CoO3 two layers. The HVB and LCB near Fermi level are only mainly from O（ 2 ） 2p and Co （2） 3d in Ca2 CoO3 layer. Therefore, the semiconducting or thermoelectric property of Ca3 Co4 O9 should be mainly from Ca2 CoO3 layer, but it seems to have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have a thermoelectric property, but trinary oxide compounds have quite a good thermoelectric property. The covalent and ionic bonds of Ca2 CoO3 layer are both weaker than those of CoO2 layer. Ca plays the role of connections between CoO2 and Ca2 CoO3 layers in Ca3 Co4 O9, decrease the ionic and covalent bond strength, and improve the thermoelectric property.

Effects of Electroless Plating with Cu Content on Thermoelectric and Mechanical Properties of p-type Bi0.5Sb1.5Te3 Bulk Alloys

Bi_（0.5）Sb_（1.5）Te_3/Cu core/shell powders were prepared by electroless plating and hydrogen reduction, and then sintered into bulk by spark plasma sintering. After electroless plating, with increasing the Cu content, the electrical conductivity keeps enhancing significantly. The highest electrical conductivity reaches 3341 S/cm at room temperature in Bi0.5Sb1.5Te3 with 0.67 wt% Cu bulk sample. Moreover, the lowest lattice thermal conductivity reaches 0.32 W/m·K at 572.2 K in Bi0.5Sb1.5Te3 with 0.67 wt% Cu bulk sample, which is caused by the scattering of the rich-copper particles with different dimensions and massive grain boundaries. According to the results, the ZT values of all Bi0.5Sb1.5Te3/Cu bulk samples have improved in a high temperature range. In Bi0.5Sb1.5Te3 with 0.15 wt% Cu bulk sample, the highest ZT value at 573.4 K is 0.81. When the Cu content increases to 0.67 wt%, the highest ZT value reaches 0.85 at 622.2 K. Meanwhile, the microhardness increases with increasing the Cu content.

Rapid synthesis of CoSb_3 by MA-SPS and its thermoelectric properties

Bulk CoSb3 with single phase was synthesized by mechanical alloying and spark plasma sintering （MA-SPS）. The thermoelectric properties of bulk CoSb3 prepared by different technologies were investigated. All samples have the character of typical semiconductor electricity and their thermoelectric figures of merit （ZT） get the maximum values at 400℃. The highest ZT value is 0.0571, belonging to the sample sintered at 600℃ among all samples at all temperatures.

Probing the thermoelectric transport properties of n-type Bi_2Te_3 close to the limit of constitutional undercooling

Bulk n-type Bi2Te3 single crystals with optimized chemical composition were successfully prepared by a high temperature-gradient directional solidification method. We investigate the influence of alloy microstructure, chemical composition, and growth orientation on the thermoelectric transport properties. The results show that the composition of single-crystal Bi2Te3 alloy, along the c axis direction, could be slightly tuned by changing the growth rate of the crystal. At a rate of 18 mm/h, the formed Bi2Te3 crystal exhibits good thermoelectric properties. At 300 K, a maximum Seebeck coefficient of -245 μV/K and an electrical conductivity of 5.6 × 10 4 S/m are acquired. The optimal power factor is ob- tained as 3.3 × 10 -3 W/K2m, with a figure of merit of 0.74. It can be attributed to the increased tellurium allocation in the Bi2Te3 alloys, as verified well by the density functional theory caLculations.

Synthesis and Thermoelectric Properties of Ca_(2.6)Nd_ ( 0.4)Co_4O_9 Compound

The layered cobaltite Ca 2.6Nd 0.4Co 4O 9 was synthesized by the solid-state reaction. Their crystal structure was determined by the X-ray powder diffraction and CELL program. The prepared Ca 2.6Nd 0.4Co 4O 9 compound has the monoclinic symmetry. The electrical conductivity and Seebeck coefficient were measured from room temperature to 700 ℃ in air. Both the properties increase while rising temperature. The thermoelectric power of Ca 2.6Nd 0.4Co 4O 9 is about 242 4 μV·K -1. The results imply a promising way to enhance the thermoelectric properties of the layered cobaltite oxides by optimizing their composition and microstructure.

Electronic Structure and Thermoelectric Properties of Na and Ni-doped Ca_3Co_2O_6

The electronic structures of Ca3Co2O6, Na and Ni doped models were studied by the quantum chemical software of Cambride Serial Total Energy Package （CASTEP） that is based on deusity function theory （DFT） and psendo-potential. The electronic conductivity, seebeck coefficient, thermal conduetivity and figure of merit （Z） were computed. The energy band structure reveals the form of the impurity levels due to the substitutional imapurity in semiconductors. Na-doped model stunts the character of p-type semiconductor, but Xi-doped model is n-type semiconductor. The calculation results show that the electric conduetirity of the doped model is higher than that of the non-doped model, while the Seebeck coefficient and thermal conductivity of the doped model are lower than those of the non-doped one. Because of the great increase of the electric conductivity, Z of Na- doped model is enhanced and thermoelectric properties are improved. On the other hand, as the large decline of Seebeck coefficient, Z of Ni-doped model is less than that of the non-doped model.

Bilayer MSe_(2)(M=Zr,Hf,Mo,W)performance as a hopeful thermoelectric materials

Significant advancements in nanoscale material efficiency optimization have made it feasible to substantially adjust the thermoelectric transport characteristics of materials.Motivated by the prediction and enhanced understanding of the behavi-or of two-dimensional(2D)bilayers(BL)of zirconium diselenide(ZrSe_(2)),hafnium diselenide(HfSe_(2)),molybdenum diselenide(MoSe_(2)),and tungsten diselenide(WSe_(2)),we investigated the thermoelectric transport properties using information generated from experimental measurements to provide inputs to work with the functions of these materials and to determine the critical factor in the trade-off between thermoelectric materials.Based on the Boltzmann transport equation(BTE)and Barden-Shockley deformation potential(DP)theory,we carried out a series of investigative calculations related to the thermoelectric properties and characterization of these materials.The calculated dimensionless figure of merit(ZT)values of 2DBL-MSe_(2)(M=Zr,Hf,Mo,W)at room temperature were 3.007,3.611,1.287,and 1.353,respectively,with convenient electronic densities.In ad-dition,the power factor is not critical in the trade-off between thermoelectric materials but it can indicate a good thermoelec-tric performance.Thus,the overall thermal conductivity and power factor must be considered to determine the preference of thermoelectric materials.

Electrical transport and thermoelectric properties of Ni-doped perovskite-type YCo_(1-x)Ni_xO_3 (0 ≤ x ≤ 0.07) prepared by sol-gel process

Electrical transport and thermoelectric properties of Ni-doped YCOl-xNixO3 （0 ≤ x ≤0.07）, prepared by using the sol-gel process, are investigated in a temperature range from 100 to 780 K. The results show that with the increase of Ni doping content, the values of DC resistivity of YCo 1-xNixO3 decrease, but carder concentration increases. The temperature dependences of the resistivity for YCOl-xNixO3 are found to follow a relation of lnp o, lIT in a low-temperature range （LTR） （T 〈- 304 K for x = 0; - 230 K 〈 T 〈- 500 K for x = 0.02, 0.05, and 0.07） and high-temperature range （HTR） （T 〉-655 K for all compounds）, respectively. The estimated apparent activation energies for conduction Eal in LRT and Ea2 in HTR are both found to decrease monotonically with doping content increasing. At very low temperatures （T 〈-230 K）, Mott＇s law is observed for YCOl-xNixO3 （x≥ 0.02）, indicating that considerable localized states form in the heavy doping compounds. Although the Seebeck coefficient of the compound decreases after Ni doping, the power factor of YCOl-xNixO3 is enhanced remarkably in a temperature range from 300 to 740 K, i.e., a 6-fold increase is achieved at 500 K for YCo0.98Ni0.0203, indicating that the high-temperature thermoelectric property of YCoO3 can be improved by partial substitution of Ni for Co.

Thermoelectric Properties and Electronic Structure of Ca_3Co_2O_6

The nanosized Ca 3Co 2O 6 powder was synthesized via sol-gel process. The phase composition was characterized by means of X-ray diffraction. Polycrystalline samples of Ca 3Co 2O 6 were prepared by a sintering procedure of nanosized power. The seebeck coefficient and electrical conductivity of the samples were measured from 450K up to 750K. The results show that the Seebeck coefficient increases with the increasing temperature. The electronic structures were calculated using the self-consistent full-potential linearized augmented plane-wave(LAPW) method within the density functional theory. The relationship between thermoelectric property and electronic structures was discussed.

Thermoelectric properties of Bi_(0.5)Sb_(1.5)Te_3/polyaniline composites prepared by mechanical blending and in-situ polymerization

Bi 0.5 Sb 1.5 Te 3/polyaniline composites were prepared by mechanical blending and in situ polymerization, and their transport properties were measured. It was found that for the composites with 1%, 3%, 5% and 7% polyaniline (mass fraction) respectively, which were prepared by mechanical blending, the power factors decrease by about 30%, 50%, 55% and 65% compared with the Bi 0.5 Sb 1.5 Te 3 samples, which is mainly due to the remarkable decreases of the electrical conductivity. The electrical conductivity and power factor of the composites samples with 7% polyaniline prepared by in situ polymerization are higher by about 65% and 60%, respectively, than that of the corresponding samples prepared by mechanical blending.

Thermoelectric properties of BiSb_x (x=0.6-0.8) thermoelectric materials fabricated by different processing

In order to improve the thermoelectric properties, hot-pressing sintering andultra high pressure sintering methods were adopted to fabricate BiSb_x. The phase and crystalstructures were determined by X-ray diffraction analysis (XRD). The thermoelectric properties weremeasured at 303 K along the direction parallel to the pressing direction. The electric conductivityof the samples was measured at 303 K by the four-probe technique. To measure the Seebeckcoefficient, heat was applied to the samples placed between two Cu discs. The thermoelectricelectromotive force (E) was measured upon applying small temperature differences (DELTA T<2 deg C)between the both ends of the samples. The Seebeck coefficient of the samples was determined from thevalue of E/DELTA T. The results indicate that the thermoelectric properties of the samplesfabricated by UHPS (ultra high pressure sintering) method are much higher than that by HPS (hotpressing sintering) method and have the highest values at x=0.7.

Thermoelectric Properties of N-typer Bi_2Te_3-PbTe Graded Thermoelectric Materials with Different Barriers

In order to investigate the adaptability of thermoelectric materials system with different barriers to functional graded thermoelectric materials, n-type Bi2Te, and PbTe two segments graded thermoelectric materials (GTM) with different barriers were fabricated by conventional hot pressing method. Metals Cu, Al, Fe, Co and Ni were used as barriers between two segments. The effects of different barriers on thermoelectric properties of GTM were investigated. The phase and crystal structures were determined by x-ray diffraction analysis (XRD). The distributions of different compositions were analyzed by electron microprobe analysis (EMA). The thermoelectric properties were measured at 303 K along the direction parallel to the pressing direction. The electric conductivity of samples was measured at 303 K by the four-probe technique. To measure the Seebeck coefficient, heat was applied to the samples, which were placed between two Cu discs. The thermoelectric electromotive force (E) was measured upon applying small temperature differences (DeltaT<275 K) between the both ends of the samples. The Seebeck coefficient of the samples was determined from the E/&UDelta;T.

Thermoelectric properties of p-type Bi-Sb-Te compositionally graded thermoelectric materials with different barriers

In order to find more suitable materials as barriers and to improve the thermoelectric properties, p-type (Bi1-xSbx) 2Te3 (x = 0.85, 0.9) two segments compositionally graded thermoelectric materials (CGTM) with different barriers were fabricated by conventional hot pressure method. Metals Fe, Co, Cu and Al were used as barriers between two segments. The effects of different barriers on thermoelectric properties of CGTM were investigated. The results show that metal Fe is more stable and suitable as the barrier.

Thermoelectric Properties of Ag-doped In_4Se_(2.95) Polycrystalline Compounds

In_4Se_3-based materials are noticeable n-type thermoelectric materials because of lead-free and intrinsically low lattice thermal conductivity,but the In4Se_3-δ crystals（with Se-deficiency,δ） suffer strong anisotropy and cleavage habit. Thus the researches on polycrystalline In_4Se_3-based materials are of great importance. Herein,we experimentally and theoretically investigated the thermoelectric properties of In_（4-x）Se_（2.95）Ag_x polycrystalline compounds. Ag occupying the intercalation or In4 site is energetically most favorable in light of the density functional theory calculation. The maximum solubility of Ag（x_m） is very low（xm 〈 0.03） and the experimental result indicates that the electrical transport behavior of In_（4-x）Se_（2.95）Ag_x compounds is not significantly optimized by Ag-dopant. Consequently,a maximum ZT of 0.92 at 723 K is obtained by In_（3.98）Se_（2.95）Ag_（0.02） compound that represents 15% enhancement over that of the un-doped one which benefits from the slightly enhanced power factor and the reduced total thermal conductivity.

Phase transition and high temperature thermoelectric properties of copper selenide Cu_(2-x) Se (0 ≤ x ≤ 0.25)

With good electrical properties and an inherently complex crystal structure, Cu2-xSe is a potential ＂phonon glass electron crystal＂ thermoelectric material that has previously not attracted much interest. In this study, Cu2-xSe （0 ≤ x ≤0.25） compounds were synthesized by a melting-quenching method, and then sintered by spark plasma sintering to obtain bulk material. The effect of Cu content on the phase transition and thermoelectric properties of Cu2-xSe were investigated in the temperature range of 300 K-750 K. The results of X-ray diffraction at room temperature show that Cu2-xSe compounds possess a cubic structure with a space group of Fm3m （#225） when 0.15 〈 x ≤ 0.25, whereas they adopt a composite of monoclinic and cubic phases when 0 ≤x ≤ 0.15. The thermoelectric property measurements show that with increasing Cu content, the electrical conductivity decreases, the Seebeck coefficient increases and the thermal conductivity decreases. Due to the relatively good power factor and low thermal conductivity, the nearly stoichiometric Cu2Se compound achieves the highest ZT of 0.38 at 750 K. It is expected that the thermoelectric performance can be further optimized by doping appropriate elements and/or via a nanostructuring approach.