The elastic, electronic and thermoelectric properties of indium-based double-perovskite halide, Cs2InAgCl6 have been studied by first principles study. The Cs2InAgCl6 is found to be elastically stable, ductile, anisotropic and relatively low hard material. The calculated direct bandgap 3.67 eV by TB-mBJ functional fairly agrees with the experimentally measured value 3.3 eV but PBE functional underestimates the bandgap by 1.483 eV. The relaxation time and lattice thermal conductivity have been calculated by using relaxation time approximation (RTA) within the supercell approach. The lattice thermal conductivity (\k{appa}l) is quite low (0.2 Wm-1K-1). The quite low phonon group velocity in the large weighted phase space, and high anharmonicity (large phonon scattering) are responsible for small \k{appa}l. The room temperature Seebeck coefficient is 199 μVK-1. Such high Seebeck coefficient arises from the combination of the flat conduction band and large bandgap. We obtain power factors at 300K by using PBE and TB-mBJ potentials are ~29 and ~31 mWm-1K-2, respectively and the corresponding thermoelectric figure of merit of Cs2BiAgCl6 are 0.71 and 0.72. However, the maximum ZT value obtained at 700K is ~0.74 by TB-mBJ potential. The obtained results implies that Cs2InAgCl6 is a promising material for thermoelectric device applications.
In this work, we introduce models for deriving lower limits for the key parameters doping efficiency, charge carrier concentration, and charge carrier mobility from conductivity data of doped organic semiconductors. The models are applied to data of thin layers of Fullerene C60 n-doped by four different n-dopants. Combining these findings with thermoelectric Seebeck data, the energetic position of the transport level can be narrowed down and trends for the absolute values are derived.
We report a simultaneous measurement of a longitudinal spin Seebeck effect (LSSE) and thermal conductivity in a Pt/${\rm Y_{3}Fe_{5}O_{12}}$ (YIG)/Pt system in a temperature range from 10 to 300 K. By directly monitoring the temperature difference in the system, we excluded thermal artifacts in the LSSE measurements. It is found that both the LSSE signal and the thermal conductivity of YIG exhibit sharp peaks at the same temperature, differently from previous reports. The maximum LSSE coefficient is found to be $S{\rm_{LSSE}}>10\ μ{\rm V/K}$, one-order-of magnitude greater than the previously …
We study the origin of the large Seebeck coefficient despite the metallic conductivity in the La-doped SrTiO$_3$ and Ba-doped KTaO$_3$. We calculate the band structure of SrTiO$_3$ and KTaO$_3$, from which the Seebeck coefficient is obtained using the Boltzmann's equation. We conclude that the multiplicity of the $t_{2g}$ bands in these materials is one major origin of the good thermoelectric property in that when compared at a fixed total number of doped electrons, the Seebeck coefficient and thus the power factor are larger in multiple band systems than in single band ones because the number…
We report here metal to insulator transition, colossal Seebeck coefficient and ultralow thermal conductivity (0.0057th of its bulk value, significantly smaller than many well-known thermoelectric materials and silicon, showing potential applications in thermoelectrics, electronics and photonics for heat dissipation) in monodispersed well characterized Ni nanoparticles. As a consequence, thermoelectric power factor and figure of merit are significantly enhanced compared to their bulk counterpart. Interestingly, a systematic crossover from metallic to semiconducting to finally electrically insul…
In general, it is difficult to access the thermal conductivity of thin insulating films experimentally just by electrical means. Here, we present a new approach utilizing the tunnel magneto-Seebeck effect (TMS) in combination with finite-element modeling (FEM). We detect the laser-induced TMS and the absolute thermovoltage of laser-heated magnetic tunnel junctions with 2.6 nm thin barriers of MgAl$_2$O$_4$ (MAO) and MgO, respectively. A second measurement of the absolute thermovoltage after a dielectric breakdown of the barrier grants insight into the remaining thermovoltage of the stack. Thus…
Here we report on measurements of the spin-Seebeck effect of GaMnAs over an extended temperature range alongside the thermal conductivity, specific heat, magnetization, and thermoelectric power. The amplitude of the spin-Seebeck effect in GaMnAs scales with the thermal conductivity of the GaAs substrate and the phonon-drag contribution to the thermoelectric power of the GaMnAs, demonstrating that phonons drive the spin redistribution. A phenomenological model involving phonon-magnon drag explains the spatial and temperature dependence of the measured spin distribution.
We analyze the effect of low dimensionality on the electrical conductivity (σ) and Seebeck coefficient (S) in ultra-narrow Si nanowires (NWs) by employing atomistic considerations for the electronic structures and linearized Boltzmann transport theory. We show that changes in the geometrical features of the NWs such as diameter and orientation, mostly affect σ and S in two ways: i) the distance of the band edges from the Fermi level (ηF) changes, and ii) quantum confinement in some cases strongly affect the effective mass of the subbands, which influences the conductivity of the NWs and ηF. Ch…
Giant magneto-Seebeck (GMS) effect was observed in Co/Cu/Co and NiFe/Cu/Co spin valves. Their Seebeck coefficients in parallel state was larger than that in antiparallel state, and GMS ratio defined as (SAP-SP)/SP could reach -9% in our case. The GMS originated not only from trivial giant magnetoresistance but also from spin current generated due to spin polarized thermoelectric conductivity in ferromagnetic materials and subsequent modulation of the spin current by spin configurations in spin valves. Simple Mott two-channel model reproduced a -11% GMS for the Co/Cu/Co spin valves, qualitative…
We examine how the photo-induced carriers contribute the thermoelectric transport, i.e. the nature of the photo-Seebeck effect, in the wide-gap oxide semiconductor ZnO for the first time. We measure the electrical conductivity and the Seebeck coefficient with illuminating light. The light illumination considerably changes the Seebeck coefficient as well as the conductivity, which is sensitive to the photon energy of the illuminated light. By using a simple parallel-circuit model, we evaluate the contributions of the photo-induced carriers to the conductivity and the Seebeck coefficient, whose …
In this letter, we explore electron filtering as a technique to increase Seebeck coefficient and the thermoelectric power factor of heterostructured materials over that of the bulk. We present a theoretical model in which Seebeck coefficient and the power factor can be increased in an InGaAs based composite material. Experimental measurements of the cross-plane Seebeck coefficient are presented and confirm the importance of the electron filtering technique to decouple the electrical conductivity and Seebeck coefficient to increase the thermoelectric power factor.
Investigation of Seebeck coefficient in ultra-wide bandgap materials presents a challenge in measurement, nevertheless, it is essential for understanding fundamental transport mechanisms involved in electrical and thermal conduction. \b{eta}-Ga2O3 is a strategic material for high power optoelectronic applications. Present work reports Seebeck coefficient measurement for single crystal Sn doped \b{eta}-Ga2O3 in a wide temperature range (80-630 K). The non-monotonic trend with large magnitude and negative sign in the entire temperature range shows electrons are dominant carriers. The structural …
We have fabricated bulk nanostructured ferrimagnetic materials with different grain sizes by sintering ball-milled Y3Fe5O12 (YIG) nanoparticles and measured the grain-size dependence of the thermal conductivity and spin Seebeck thermopower. The nanostructuring reduces both thermal conductivity and thermopower, but the reduction of the latter was found to be considerably stronger despite the moderate difference in magnetization, which suggests that the length scales of transport of magnons and phonons contributing to the spin Seebeck effect are significantly larger than that of phonons carrying…
Organic materials have attracted recent interest as thermoelectric (TE) converters due to their low cost and ease of fabrication. We examine the effects of disorder on the TE properties of semiconducting polymers based on the Gaussian disorder model (GDM) for site energies while employing Pauli's master equation approach to model hopping between localized sites. Our model is in good agreement with experimental results and a useful tool to study hopping transport. We show that stronger overlap between sites can improve the electrical conductivity without adversely affecting the Seebeck coeffici…
Results of d.c. electric conductivity and Seebeck coefficient measurements for PFN, PFN+Li ceramic samples and PFN single crystals are presented. Marked influence of doping with lithium on the value of electric conductivity, and on the type of electric conductance has been found.
We perform a quantitative, comparative study of the spin pumping, spin Seebeck and spin Hall magnetoresistance effects, all detected via the inverse spin Hall effect in a series of over 20 yttrium iron garnet/Pt samples. Our experimental results fully support present, exclusively spin current-based, theoretical models using a single set of plausible parameters for spin mixing conductance, spin Hall angle and spin diffusion length. Our findings establish the purely spintronic nature of the aforementioned effects and provide a quantitative description in particular of the spin Seebeck effect.
We study the Seebeck effect in the three-dimensional Dirac electron system based on the linear response theory with Luttinger's gravitational potential. The Seebeck coefficient $S$ is defined by $S = L_{12} / L_{11} T$, where $T$ is the temperature, and $L_{11}$ and $L_{12}$ are the longitudinal response coefficients of the charge current to the electric field and to the temperature gradient, respectively; $L_{11}$ is the electric conductivity and $L_{12}$ is the thermo-electric conductivity. We consider randomly-distributed impurity potentials as the source of the momentum relaxation of elect…
Bipolar carrier transport is often a limiting factor in the thermoelectric efficiency of narrow bandgap materials (such as Bi2Te3 and PbTe) at high temperatures due to the introduction of an additional term to the thermal conductivity and a reduction in the Seebeck coefficient. In this work, we present a theoretical investigation into the ability of nanoinclusions to reduce the detrimental effect of bipolar transport. Using the quantum mechanical non equilibrium Greens function (NEGF) transport formalism, we simulate electronic transport through two-dimensional systems containing densely packe…
NaTaO3-50wt% Fe2O3 composite ceramics showed a large Seebeck voltage of -300 mV at a temperature gradient of 650 K yielding a constant Seebeck coefficient of more than -500 microV/K over a wide temperature range. We report for the first time that SPS sintering at low temperature 870K could maintain the short-circuit current of -80 microA, which makes this thermoelectric material a possible candidate for high-temperature applications up to 1623 K. The reason for the good performance is the interface between Fe2O3 and surrounding NaTaO3 perovskite. When spark-plasma sintering (SPS) is used, cons…
The principles of the thermoelectric phenomenon, including Seebeck effect, Peltier effect, and Thomson effect are discussed. The dependence of the thermoelectric devices on the figure of merit, Seebeck coefficient, electrical conductivity, and thermal conductivity are explained in details. The paper provides an overview of the different types of thermoelectric materials, explains the techniques used to grow thin films for these materials, and discusses future research and development trends for this technology.
In typical thermoelectric energy harvesters and sensors, the Seebeck effect is caused by diffusion of electrons or holes in a temperature gradient. However, the Seebeck effect can also have a phonon drag component, due to momentum exchange between charge carriers and lattice phonons, which is more difficult to quantify. Here, we present the first study of phonon drag in the AlGaN/GaN two-dimensional electron gas (2DEG). We find that phonon drag does not contribute significantly to the thermoelectric behavior of devices with ~100 nm GaN thickness, which suppress the phonon mean free path. Howev…
Theoretical descriptions of the Seebeck coefficient in terms of the differential electrical conductivity given by Cutler and Mott is the foundation of later works in terms of transmission function from the thermoelectric transport theory. On the other hand, recent studies in the literature have shown the relation between the Seebeck coefficient and chemical potential of electrons. In this work, this relation is rigorously derived from fundamental thermodynamics, and an formalism for the parameter-free calculation of the Seebeck coefficient based on the electronic density-of-states from first-p…
The temperature dependence of the charge carrier density, mobility and Seebeck coefficient of melt-grown, bulk ZnGa2O4 single crystals was measured between 10 K and 310 K. The electrical conductivity at room temperature is about s = 286 S/cm due to a high electron concentration of n = 3.26*10^(19) cm^(-3), caused by unintenional doping. The mobility at room temperature is mu = 55 cm^2/Vs, whereas the scattering on ionized impurities limits the mobility to mu =62 cm^2/Vs for temperatures lower than 180 K. The Seebeck coefficient relative to aluminum at room temperature is S_(ZnGa2O4-Al) = (-125…
We demonstrate an instrument for time-resolved magnetic imaging that is highly sensitive to the in-plane magnetization state and dynamics of thin-film bilayers of yttrium iron garnet (Y3Fe5O12,YIG)/Pt: the time-resolved longitudinal spin Seebeck (TRLSSE) effect microscope. We detect the local, in-plane magnetic orientation within the YIG by focusing a picosecond laser to generate thermally-driven spin current from the YIG into the Pt by the spin Seebeck effect, and then use the inverse spin Hall effect in the Pt to transduce this spin current to an output voltage. To establish the time resolut…
Fabrication and characterization of instrument for high-temperature simultaneous measurement of Seebeck coefficient (S) and thermal conductivity ($κ$) has been carried out with python automation. The steady-state based Fourier's law of thermal conduction is employed for $κ$ measurement. The parallel thermal conductance technique is implemented for heat loss measurement. Introducing the thin heater and insulating heater base minimize the heat loss and make the way easier to arrive at high temperature. Measurement of S is carried out using differential method. Same thermocouples are used to meas…
The thermoelectric properties of n type nanoscale three dimensional (3D) Si phononic crystals (PnCs) with spherical pores are studied. Density functional theory and Boltzmann transport equation under the relaxation time approximation are applied to study the electronic transport coefficients, electrical conductivity, Seebeck coefficient and electronic thermal conductivity. We found that the electronic transport coefficients in 3D Si PnC at room temperature (300 K) change very little compared with that of Si, for example, electrical conductivity and electronic thermal conductivity is decreased …
Seebeck coefficient is a widely-studied semiconductor property. Conventional Seebeck coefficient measurements are based on DC voltage measurement. Normally this is performed on samples with low resistances below a few Mohm level. Meanwhile, certain semiconductors are highly intrinsic and resistive, many examples can be found in optical and photovoltaic materials. The hybrid halide perovskites that have gained extensive attention recently are a good example. Few credible studies exist on the Seebeck coefficient of, CH3NH3PbI3, for example. We report here an AC technique based Seebeck coefficien…
At the ultra-thin film limit, quantum confinement strongly improves thermoelectric figure of merit in materials such as Sb$_2$Te$_3$ and Bi$_2$Te$_3$. These high quality films have only been realized using well controlled techniques such as molecular beam epitaxy. We report a two fold increase in the Seebeck coefficient for both p-type Sb$_2$Te$_3$ and n-type Bi$_2$Te$_3$ using thermal co-evaporation, an affordable approach. At the thick film limit greater than 100 nm, their Seebeck coefficients are around 100 $μV/K$, similar to results obtained in other work. When the films are thinner than 5…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $κ_{ph} = κ- κ_{el}$ from the measured total thermal conductivity $κ$ the constant Lorenz number $L_0$ of the Wiedemann-Franz law \mbox{$\mathbf{κ_{el}}=T L_0 σ$} is chosen. The present study demonstrates that this procedure is not reliable when the Seebeck coefficient $|S|$ becomes large which is exactly the case for a thermoelectric material of interest. Another approximation using $L_0-S…
Realization of intrinsic surface dominant transport in a wide temperature region for a topological insulators (TIs) is an important frontier research in order to promote the progresses of TIs towards the future electronics. We report here systematic measurements of longitudinal electrical transport, Shubnikov-de-Haas (SdH) quantum oscillations, Hall coefficient (R_H^2D), and Seebeck coefficient as a function of film thickness (d) and temperature using high quality Bi2-xSbxTe3-ySey (BSTS) single crystal thin films grown by physical vapor-phase deposition. The thickness dependence of sheet condu…
Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promise in this prospect [Zhao et al. Nature 508, 373 (2014)]. By calculating the thermoelectric properties of orthorhombic IV-VI compounds GeS,GeSe,SnS,and SnSe based on the first-principles combined with the Boltzmann transport theory, we show that the Seebeck coefficient, electrical conductivity, and thermal conductivity of orthorhombic SnSe are in agreement with the recent experiment. Impo…
The Seebeck coefficient and electrical conductivity are two critical quantities to optimize simultaneously in designing thermoelectric materials, and they are determined by the dynamics of carrier scattering. We uncover a new regime where the co-existence at the Fermi level of multiple bands with different effective masses leads to strongly energy-dependent carrier lifetimes due to intrinsic electron-phonon scattering. In this anomalous regime, electrical conductivity decreases with carrier concentration, Seebeck coefficient reverses sign even at high doping, and power factor exhibits an unusu…
While the thermoelectric figure of merit zT above 300K has seen significant improvement recently, the progress at lower temperatures has been slow, mainly limited by the relatively low Seebeck coefficient and high thermal conductivity. Here we report, for the first time, success in first-principles computation of the phonon drag effect - a coupling phenomenon between electrons and non-equilibrium phonons - in heavily doped region and its optimization to enhance the Seebeck coefficient while reducing the phonon thermal conductivity by nanostructuring. Our simulation quantitatively identifies th…
We examined the electrical transport properties of densified LaOBiS2-xSex, which constitutes a new family of thermoelectric materials. The power factor increased with increasing concentration of Se, i.e., Se substitution led to an enhanced electrical conductivity, without suppression of the Seebeck coefficient. Hall measurements indicated that the low electrical resistivity resulted from increases in the carrier mobility, and the decrease in carrier concentration led to large absolute values of the Seebeck coefficient of the system.
The observation that the thermal conductivity of single-crystalline silicon nanowires with diameter on the length scale of 25 nm is lower than that of bulk material by two orders of magnitude has attracted the interest onto silicon as a potentially effective thermoelectric material. However, the potential interest has a hope of transforming in a practical interest only if poly-crystalline silicon can replace single crystalline silicon and the preparation of nanowires does not involve any advanced photolithography. In this work we show that a technique, based on the controlled etching and filli…
We propose an inexpensive scalable approach for achieving extremely high values of Seebeck coefficient ($α$) by exploiting the natural superlattice structure in Aurivillius phase oxides. In particular, we report an $α\approx $ 319\,mV/K at 300\,K in a composite of Aurivillius phase compound SrBi$_4$Ti$_4$O$_{15}$ (as a matrix) and a perovskite phase material (e.g., La$_{0.7}$Sr$_{0.3}$MnO$_3$ or, La$_{0.7}$Sr$_{0.3}$CoO$_3$ as filler). Such a colossal value of $α$ can be attributed to contributions from the enhanced density of states due to the effective low dimensional character of Bi$_2$O$_2…
Oxide thermoelectrics are exciting due to their chemical and thermal stability at high temperatures. However, the efficacy of these materials are limited by poor figure of merit (zT). In this study, the role of Sr and Mn co-substitution on the thermoelectric properties of NdCoO3 (Nd_{1-x}Sr_xCo_{1-y}Mn_yO_3; 0.00 \leq x \leq 0.10; 0.00 \leq y \leq 0.10) is investigated. The Seebeck coefficient decreases with single Sr substitution at Nd site; however, the Sr and Mn co-substitution enhances the Seebeck coefficient compared to single Sr substitution and is attributed to the localization effect. …
We theoretically study the thermoelectric transport properties of strained HgTe in the topological insulator phase. We developed a model for the system using a Dirac Hamiltonian including the effect of strain induced by the interface between HgTe and the CdTe substrate. The conductivity tensor was explored assuming the electrons are scattered by charge impurities, while the thermopower tensor was addressed using the Mott relation. Seebeck and Nernst responses exhibit remarkable enhancements in comparison with other two-dimensional Dirac materials, such as graphene, germanane, prosphorene and s…
Thermoelectric properties of monolayer indium selenide (InSe) are investigated by using Boltzman transport theory and first-principles calculations as a function of Fermi energy and crystal orientation. We find that the maximum power factor of p-type (n-type) monolayer InSe can be as large as 0.049 (0.043) W/K$^2$m at 300 K in the armchair direction. The excellent thermoelectric performance of monolayer InSe is attributed to both of its Seebeck coefficient and electrical conductivity. The large Seebeck coefficient originates from the moderate (about 2 eV) band gap of monolayer InSe as an indir…
We report electrical and thermal transport properties of polycrystalline ZrTe3. The polycrystalline sample shows semiconducting behavior in contrast to the established semi-metallic character of the compound. However the charge density wave (CDW) transition remains intact and its clear signatures are observed in thermal conductivity and Seebeck coefficient, in the wide temperature range 50 - 100 K. The thermal conductivity points to additional scattering from the low frequency phonons (phonon softening) in the vicinity of CDW transition. The transport in the polycrystalline compounds is govern…
Magnetic field induced modulation of heat transport in CrPS$_4$ probed by TaIrTe$_4$ transverse Seebeck thermometry
University of Groningen（格罗宁根大学）；Cavendish Laboratory, University of Cambridge（剑桥大学卡文迪许实验室）；School of Physics and Astronomy, University of Leeds（利兹大学物理与天文学院）
We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently been proposed to be stable [Nature Chem 7 (2015) 308]. In the present work, we employ density functional theory and semiclassical Boltzmann transport equations with constant relaxation time approximation. The mechanical properties such as Shear modulus, Young modulus, elastic constants, Poisson ratio, and shear anisotropy factor are investigated. The elastic and phonon properties reveal that this compound is mechanicall…
We investigate the thermoelectric propeties of the electron-doped FeAs$_2$ both experimentally and theoretically. Electrons are doped by partially substituting Se for As, which leads to a metallic behavior in the resistivity. A Seebeck coefficient of about $-$200 $μ$V/K is reached at 300 K for 1% doping, and about $-$120 $μ$V/K even at 5% doping. The origin of this large Seebeck coefficient despite the metallic conductivity is analyzed from a band structure point of view. The first-principles band calculation reveals the presence of a pudding-mold type band just above the band gap, somewhat si…
Tin chalcogenides (SnS, SnSe, and SnTe) are found to have improved thermoelectric properties upon the reduction of their dimensionality. Here we found the tilted AA + s stacked two-dimensional (2D) SnTe bilayer as the most stable phase among several stackings as predicted by the structural optimization and phonon transport properties. The carrier mobility and relaxation time are evaluated using the deformation potential theory, which is found to be relatively high due to the high 2D elastic modulus, low deformation potential constant, and moderate effective masses. The SnTe bilayer shows a hig…
We report the thermoelectric properties (Seebeck coefficient, thermal conductivity, and electrical resistivity) of lightly doped single crystals of (001)-oriented SrTiO3 (STO). Hall effect measurements show that electron doping around 10^-5 carriers per unit cell can be achieved by vacuum annealing of the crystals under carefully controlled conditions. The steep density of states near the Fermi energy of STO at this doping level (confirmed by ab initio calculations) retains an unusually large Seebeck coefficient, in spite of an increase in the electronic conductivity by several orders of magni…
We have prepared polycrystalline samples of (Sr$_{1-x}$La$_x$)$_2$ErRuO$_6$ and (Sr$_{1-x}$La$_x$)$_2$YRuO$_6$, and have measured the resistivity, Seebeck coefficient, thermal conductivity, susceptibility and x-ray absorption in order to evaluate the electronic states and thermoelectric properties of the doped double-perovskite ruthenates. We have observed a large Seebeck coefficient of -160 $μ$V/K and a low thermal conductivity of 7 mW/cmK for $x$=0.1 at 800 K in air. These two values are suitable for efficient oxide thermoelectrics, although the resistivity is still as high as 1 $Ω$cm. From …
Half-Heusler alloys have been one of the benchmark high temperature thermoelectric materials owing to their thermal stability and promising figure of merit ZT. Simonson et al. early showed that small amounts of vanadium doped in Hf0.75Zr0.25NiSn enhanced the Seebeck coefficient and correlated the change with the increased density of states near the Fermi level. We herein report a systematic study on the role of vanadium (V), niobium (Nb), and tantalum (Ta) as prospective resonant dopants in enhancing the ZT of n-type half-Heusler alloys based on Hf0.6Zr0.4NiSn0.995Sb0.005. The V doping was fou…
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal conductivity. One strategy to achieve the first two properties is via low-energy electronic bands containing both flat and dispersive parts in different regions of crystal momentum space, known as a pudding-mold band structure. Here, we illustrate that BaPdS$_2$ successfully achieves the pudding-mold band structure, contributing to a large thermoelectric power factor, due to its anisotropic crystal structure contain…
Bipolar carrier transport is often a limiting factor in the thermoelectric efficiency of narrow bandgap materials at high temperatures due to the reduction in the Seebeck coefficient and the introduction of an additional term to the thermal conductivity. Using the Boltzmann transport formalism and a two-band model, we simulate transport through bipolar systems and calculate their thermoelectric transport properties: the electrical conductivity, the Seebeck coefficient and the thermoelectric power factor. We present an investigation into the doping optimisation of such materials, showing the de…
The origin of the recently discovered large thermopower in hole-doped PtSb$_2$ is theoretically analyzed based on a model constructed from first principles band calculation. It is found that the valence band dispersion has an overall flatness combined with some local ups and downs, which gives small Fermi surfaces scattered over the entire Brillouin zone. The Seebeck coefficient is calculated using this model, which gives good agreement with the experiment. We conclude that the good thermoelectric property originates from this "corrugated flat band", where the coexistence of large Seebeck coef…
In search of better thermoelectric materials, we have systematically investigated the thermoelectric properties of a 122 Zintl phase compound EuCd$_{2}$As$_{2}$ using \textit{ab-initio} density functional theory and semi-classical Boltzmann transport theory within constant relaxation time approximation. Considering the ground state magnetic structure which is A-type antiferromagnetic (A-AFM) and non-magnetic (NM) structure, we evaluated various thermoelectric parameters such as Seebeck coefficient, electrical and thermal conductivity, power factor and figure of merit (ZT) as function temperatu…
We report an investigation of temperature- and doping-dependent thermoelectric behaviors of topological semimetal Cd3As2. The electrical conductivity, thermal conductivity, Seebeck coefficient, and figure of merit (ZT) are calculated by using Boltzmann transport theory. The calculated thermoelectric properties of the pristine Cd3As2 match well the experimental results. The electron or hole doping, especially the latter, is found improving much the thermoelectric behaviors of the material. The optimum merit ZT of Cd3As2 with electron doping is found to be about 0.5 at T=700 K with n=1x1020 cm-3…
