Motivated by the experimental measurement of electrical and hall conductivity, thermopower and Nernst effect, we calculate the longitudinal and transverse electrical and heat transport in graphene in the presence of unitary scatterers as well as charged impurities. The temperature and carrier density dependence in this system display a number of anomalous features that arise due to the relativistic nature of the low energy fermionic degrees of freedom. We derive the properties in detail including the effect of unitary and charged impurities self-consistently, and present tables giving the analytic expressions for all the transport properties in the limit of small and large temperature compared to the chemical potential and the scattering rates. We compare our results with the available experimental data. While the qualitative variations with temperature and density of carriers or chemical potential of all transport properties can be reproduced, we find that a given set of parameters of the impurities fits the Hall conductivity, Thermopower and the Nernst effect quantitatively but cannot fit the conductivity quantitatively. On the other hand a single set of parameters for scattering from Coulomb impurities fits conductivity, hall resistance and thermopower but not Nernst.
In the last two decades, a nanostructuring paradigm has been successfully applied in a wide range of thermoelectric materials, resulting in significant reduction in thermal conductivity and superior thermoelectric performance. These advances, however, have been accomplished without directly investigating the local thermoelectric properties, even though local electric current can be mapped with high spatial resolution. In fact, there still lacks an effective method that links the macroscopic thermoelectric performance to the local microstructures and properties. Here, we show that local thermal…
The quantum Hall effect in a 2D electron system expresses a topological invariant, leading to a quantized conductivity. The thermal Hall and thermoelectric Nernst conductances in two dimensions are also reported to be quantized in specific systems. However, a comprehensive study of these quantities within one formalism for quantum Hall systems is so far elusive. In this work, we investigate the Hall, thermal Hall, and Nernst effects analytically and numerically in 2D and 3D. In addition to the quantized values for the Hall and thermal Hall conductances in two dimensions, we also find quasi-qua…
In graphene devices with a varying degree of disorders as characterized by their carrier mobility and minimum conductivity, we have studied the thermoelectric power along with the electrical conductivity over a wide range of temperatures. We have found that the Mott relation fails in the vicinity of the Dirac point in high-mobility graphene. By properly taking account of the high temperature effects, we have obtained good agreement between the Boltzmann transport theory and our experimental data. In low-mobility graphene where the charged impurities induce relatively high residual carrier dens…
Electric and thermoelectric properties of silicene nanoribbons doped with Al and P impurity atoms are investigated theoretically for both antiparallel and parallel orientations of the edge magnetic moments. In the former case, appropriately arranged impurities can lead to a net magnetic moment and thus also to spin thermoelectric effects. In the latter case, in turn, spin thermoelectric effects also occur in the absence of impurities. Numerical results based on ab-initio calculations show that the spin thermopower can be considerably enhanced by the impurities.
Local magnetic impurities arising from atomic vacancies in two-dimensional (2D) nanosheets are predicted to have a profound effect on charge transport due to resonant scattering, and provide a handle for enhancing thermoelectric properties through the Kondo effect. However, the effects of these impurities are often masked by external fluctuations and turbostratic interfaces, therefore, it is highly challenging to probe the correlation between magnetic impurities and thermoelectric parameters experimentally. In this work, we demonstrate that by placing Molybdenum Disulfide on a hexagonal Boron …
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have theoretically investigated the lattice thermal conductivity and thermoelectric properties of layered intermetallic Na$_2$MgSn and Na$_2$MgPb based on the density functional theory and linearized Boltzmann equation with the single-mode relaxation-time approximation. It is found that both materials exhibit very low and anisotropic intrinsic lattice thermal conducti…
In spite of intensive studies on the chalcogenides as conventional thermoelectrics, it remains a challenge to find a proper material with high electrical but low thermal conductivities. In this work, we introduced a new class of thermoelectrics, Ge-based inorganic halide perovskites \ce{CsGeX3} (X = I, Br, Cl), which were already known as a promising candidate for photovoltaic applications. By performing the lattice-dynamics calculations and solving the Boltzmann transport equation, we revealed that these perovskites have ultralow thermal conductivities below 0.18 W m$^{-1}$ K$^{-1}$ while ver…
Thermoelectric device is a promising next-generation energy solution owing to its capability to transform waste heat into useful electric energy, which can be realized in materials with high elec- tric conductivities and low thermal conductivities. A recently synthesized silicon allotrope of Si$_{24}$ features highly anisotropic crystal structure with nanometre-sized regular pores. Here, based on first-principles study without any empirical parameter, we show that the slightly doped Si$_{24}$ can pro- vide an order-of-magnitude enhanced thermoelectric figure of merit at room temperature, compa…
Researchers have addressed the non-traditional power generation schemes as alternatives to the traditional fossil-fuel methods enormously since the scientific community has serious concerns about shortages of energy on our planet for future generations. In this scenario, the innovative materials for photovoltaic and thermoelectric device applications are required by addressing current issues of instability and efficiency. Perovskites are very popular in this regard particularly having higher power conversion efficiency of 25.2% in the case of solar cells. In the current article, we investigate…
Chemical functionalization is an effective means to tune electronic and crystal structure of two-dimensional material, which may be crucial for moder microelectronics industry. Based on the first-principle calculation and an iterative solution of Boltzmann transport equation, we find that antimony films are potential excellent thermoelectrical materials with rather low thermal conductivities $k$ ($<$ 2.5 W/mK). The chemical functionalization can induce the reduction in $k$ to some extent, which is mainly due to the reduction of phonon lifetimes limited by the anharmonic scattering. More intere…
Hierarchically nanostructured materials, where disorder is introduced in various length scales (at the atomic scale, the nanoscale, and the mesoscale) is one of the most promising directions to achieve extremely low thermal conductivities and improve thermoelectric performance. Here we theoretically investigate one such system, a nanocrystalline material with nanopores that are introduced between the crystalline regions. We use the Nonequilibrium Greens Function method for electronic transport and Molecular Dynamics for phonon transport.
Current thermoelectric (TE) materials often have low performance or contain less abundant and/or toxic elements, thus limiting their large-scale applications. Therefore, new TE materials with high efficiency and low cost are strongly desirable. Here we demonstrate that, SiS and SiSe monolayers made from non-toxic and earth-abundant elements intrinsically have low thermal conductivities arising from their low-frequency optical phonon branches with large overlaps with acoustic phonon modes, which is similar to the state-of-the-art experimentally demonstrated material SnSe with a layered structur…
Complex multicomponent systems based on PbTe, SnTe, and GeTe are of great interest for infrared devices and high-temperature thermoelectric applications. A deeper understanding of the atomic and electronic structure of these materials is crucial for explaining, predicting, and optimizing their properties, and to suggest new materials for better performance. In this work, we present our first-principles studies of the energy bands associated with various monovalent (Na, K, and Ag) and trivalent (Sb and Bi) impurities and impurity clusters in PbTe, SnTe, and GeTe using supercell models. We find …
As the energy problem becomes more prominent, researches on thermoelectric (TE) materials have deepened over the past few decades. Low thermal conductivity enables thermoelectric materials better thermal conversion performance. In this study, based on the first principles and phonon Boltzmann transport equation, we studied the thermal conductivities of single-layer WSe2 under several defect conditions using density functional theory (DFT) as implemented in the Vienna Ab-initio Simulation Package (VASP). The lattice thermal conductivities of WSe2 under six kinds of defect states, i.e., PS, SS-c…
High performance thermoelectric materials for wide-range temperature applications still remains a challenge. In this study, we have produced high-quality homogeneous $In_{0.32}Ga_{0.68}N$ on ZnO substrates, with no phase separation at high Indium content, using metal organic chemical vapor deposition for thermoelectric applications. A record high room temperature figure of merit zT is obtained of 0.86, which is five times larger than that of SiGe, the current state of the art high temperature thermoelectric material. These materials are shown to have a nearly perfect doping concentration to ma…
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal conductivities significantly impede their practical applications. Our first-principles calculations show that these two ingredients are well fulfilled in the recently synthesized Pd$_{2}$Se$_{3}$ monolayer, whose crystal structure is composed of [Se$_{2}$]$^{2-}$ dimers, Se$^{2-}$ anions, and Pd$^{2+}$ cations coordinated in a square planar manner. Our detaile…
Defects such as vacancies and impurities could have profound effects on the transport properties of thermoelectric materials. However, it is usually quite difficult to directly calculate the thermoelectric properties of defect-containing systems via first-principles method since very large supercell is required. In this work, based on the linear response theory and the kernel polynomial method, we present an efficient approach that can help to calculate the thermoelectric transport coefficients of a large system containing millions of atoms at arbitrary chemical potential and temperature. As a…
The effect of correlated hopping on the charge and heat transport is investigated for the Falicov-Kimball model. Exact solutions for the electrical and thermal conductivities and thermoelectric power are obtained within the dynamical mean field theory. The temperature dependences of the transport coefficients are analysed for particular values of correlated hopping which correspond to the significant reconstruction of the density of states and transport function. The cases with strong enhancement of thermoelectric properties are elucidated.
We present the full thermoelectric characterization of nanostructured bulk PbTe and PbTe-PbSe samples fabricated from colloidal core-shell nanoparticles followed by spark plasma sintering. An unusually large thermopower is found in both materials, and the possibility of energy filtering as opposed to grain boundary scattering as an explanation is discussed. A decreased Debye temperature and an increased molar specific heat are in accordance with recent predictions for nanostructured materials. On the basis of these results we propose suitable core-shell material combinations for future thermoe…
We calculate the lattice thermal conductivities of the pyrite-type ZnSe2 at pressures of 0 and 10 GPa using the linearized phonon Boltzmann transport equation. We obtain a very low value [0.69 W/(mK) at room temperature at 0 GPa], comparable to the best thermoelectric materials. The vibrational spectrum is characterized by the isolated high-frequency optical phonon modes due to the stretching of Se-Se dimers and low-frequency optical phonon modes due to the rotation of Zn atoms around these dimers. The low-frequency optical phonon modes are characterized by a strong anharmonicity and will subs…
We study electrical and thermoelectric transport properties of the surface state of the topological insulator and graphene in the presence of randomly distributed impurities. For finite impurity strength, the dependence of the transport coefficients as a function of gate voltage, magnetic field and impurity potential, are obtained numerically. In the limit of zero impurities (clean limit), analytic results for the peak values of the magneto-oscillations in thermopower are derived. Analogous with the conventional two dimensional electron gas, the peak values are universal in the clean limit. Un…
The switching of the magnetization configurations of giant magnetoresistance multilayer stacks not only changes the electric and thermal conductivities, but also the thermopower. We study the magnetotransport and the magneto-thermoelectric properties of Co/Cu multilayer devices in a lateral thermal gradient. We derive values of the Seebeck coefficient, the thermoelectric figure of merit, and the thermoelectric power factor. The Seebeck coefficient reaches values up to -18 microvolt/K at room temperature and shows a magnetic field dependence up to 28.6 % upon spin reversal. In combination with …
In contrast to monolayer graphene, in bilayer graphene (BLG) one can induce a tunable bandgap by applying an external electric field, which makes it suitable for field effect applications. Extrinsic doping of BLGs enriches the electronic properties of the graphene-based family, as their behavior can be switched from an intrinsic small-gap semiconductor to a degenerate semiconductor. In the framework of density functional theory (DFT) calculations, we investigate the electronic and thermoelectric properties of BLGs doped with extrinsic impurities from groups III (B, Al, Ga), IV (Si, Ge) and V (…
We obtained the analytical expression for the effective thermoelectric properties and dimensionless figure of merit of a composite with interfacial electrical and thermal resistances using a micromechanics-based homogenisation. For the first time, we derived the Eshelby tensor for a spherical inclusion as a function of the interfacial resistances and obtained the solutions of the effective Seebeck coefficient and the electrical and thermal conductivities of a composite, which were validated against finite-element analysis (FEA). Our analytical predictions well match the effective properties ob…
The thermoelectric properties of the three pyrite-type IIB-VIA2 dichalcogenides (ZnS2, CdS2 and CdSe2) are systematically investigated and compared with those of the prototype ZnSe2 in order to optimize their thermoelectric properties. Using the phonon Boltzmann transport equation, we find that they all have ultralow lattice thermal conductivities. By analyzing their vibrational properties, these are attributed to soft phonon modes derived from the loosely bound rattling-like metal atoms and to strong anharmonicities caused by the vibrations of all atoms perpendicular to the strongly bound non…
Improving the figure of merit $zT$ of thermoelectric materials requires simultaneously a high power factor and low thermal conductivity. An effective approach for increasing the power factor is to align the band extremum and achieve high band degeneracy ($\geq$ 12) near the Fermi level as realized in PbTe [\textcolor{blue}{Pei et. al. \textit{Nature} 473, 66 (2010)}], which usually relies on band structure engineering, e.g., chemical doping and strain. However, very few materials could achieve such a high band degeneracy without heavy doping or suffering impractical strain. By employing state-…
The Seebeck coefficients, electrical resistivities, total thermal conductivities, and magnetization are reported for temperatures between 5 and 350 K for n-type Bi0.88Sb0.12 nano-composite alloys made by Ho-doping at the 0, 1 and 3% atomic levels. The alloys were prepared using a dc hot-pressing method, and are shown to be single phase for both Ho contents with grain sizes on the average of 900 nm. We find the parent compound has a maximum of ZT = 0.28 at 231 K, while doping 1% Ho increases the maximum ZT to 0.31 at 221 K and the 3% doped sample suppresses the maximum ZT = 0.24 at a temperatur…
Atomic clusters attached to a low-dimensional system, called Fano defects, produce rich wave interferences. In this work, we analytically found an enhanced thermoelectric figure-of-merit (ZT) in periodic atomic chains with Fano defects, compared to those without such defects. We further study self-assembled DNA-like systems with periodic and quasiperiodically placed Fano defects by using a real-space renormalization method developed for the Kubo-Greenwood formula, in which tight-binding and Born models are respectively used for the electric and lattice thermal conductivities. The results revea…
The utilization of ferromagnetic (FM) materials in thermoelectric devices allows one to have a simpler structure and/or independent control of electric and thermal conductivities, which may further remove obstacles for this technology to be realized. The thermoelectricity in FM/non-magnet (NM) heterostructures using an optical heating source is studied as a function of NM materials and a number of multilayers. It is observed that the overall thermoelectric signal in those structures which is contributed by spin Seebeck effect and anomalous Nernst effect (ANE) is enhanced by a proper selection …
The electronic and phonon transport properties of graphene-like boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) monolayers are investigated using first-principles calculations and Boltzmann theory. By considering both the phonon-phonon and electron-phonon scatterings, we demonstrate that the strong bond anharmonicity in the BAs and BSb monolayers can dramatically suppress the phonon relaxation time but hardly affects that of electrons. As a consequence, both systems exhibit comparable power factors with that of the BP monolayer but much lower lattice thermal conductiviti…
We systematically study the effect of high pressure on the structure, electronic structure and transport properties of 2H-MoS$_2$, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation shows a vanishing anisotropy in the rate of structural change at around 25 GPa, in agreement with the experimental data. A conversion from van der Waals(vdW) to covalent-like bonding is seen. Concurrently, a transition from semiconductor to metal occurs at 25 GPa from band structure calculation. Our transport calculations also find pressure-enhanced electri…
We have explored electronic and thermoelectric properties of bismuth-based double-perovskite halides Cs2BiAgX6 by using first principles calculations. The calculated indirect bandgaps 2.85 eV and 1.99 eV for Cs2BiAgCl6 and Cs2BiAgBr6, respectively well agree with the measured value (2.77 eV of Cs2BiAgCl6 and 2.19 eV of Cs2BiAgBr6). We have calculated the relaxation time and lattice thermal conductivity by using relaxation time approximation (RTA) within supercell approach. The lattice thermal conductivities for both compounds are remarkably low and the obtained values at 300K for Cs2BiAgCl6 an…
We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding model for the electronic structure and a fourth nearest- neighbor force constant model for the phonon bandstructure are used. For transport we employ quantum mechanical non-equilibrium Green's function simulations. Starting from the pristine zigzag nanoribbon structure that exhibits very poor thermoelectric performance, we demonstrate how after a series of engin…
We investigate the role of rattling guest atoms on the lattice thermal-conductivity of a type-I clathrate Ba$_{8}$Ga$_{16}$Ge$_{30}$ by first-principles lattice dynamics. Comparing phonon properties of filled and empty clathrates, we show that rattlers cause 10-fold reductions in the relaxation time of phonons by increasing the phonon-phonon scattering probability. Contrary to the resonant scattering scenario, the reduction in the relaxation time occurs in a wide frequency range, which is crucial for explaining unusually low thermal-conductivities of clathrates. We also find that the impact of…
We point out the existence of finite charge and spin Hall conductivities of graphene in the presence of a spin orbit interaction (SOI) and localized magnetic impurities. The SOI in graphene results in different transverse forces on the two spin channels yielding the spin Hall current. The magnetic scatterers act as spin-dependent barriers, and in combination with the SOI effect lead to a charge imbalance at the boundaries. As indicated here, the charge and spin Hall effects should be observable in graphene by changing the chemical potential close to the gap.
We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and temperature-dependent relaxation time. Both the lattice and electronic thermal conductivities affect the final ZT significantly, hence we include the lattice thermal conductivity calculated ab initio. Where applicable, our results are in good agreement with existing experiments, thanks to the treatment of lattice thermal conductivity and the improved description of electronic …
Inspired by the recent first-principles calculations showing the high thermoelectric performance of layered pnictogen chalcogenides, we experimentally characterise the crystal structure and high-temperature transport properties of the layered antimony selenides REOSbSe2 (RE = La, Ce). The crystal structure of REOSbSe2 was the tetragonal P4/nmm space group, consisting of alternate stacks of SbSe2 and REO layers. These two compounds were n-type semiconductors. The optical band gaps of LaOSbSe2 and CeOSbSe2 were evaluated to be 1.0 and 0.6 eV, respectively. The room-temperature thermal conductivi…
Boron-doped polycrystalline silicon-germanium (SiGe) thin films are grown by low-pressure chemical vapor deposition (LPCVD) and their thermoelectric properties are characterized from 120 K to 300 K for the potential applications in integrated microscale cooling. The naturally formed grain boundaries are found to play a crucial role in determining both the charge and thermal transport properties of the films. Particularly, the unique columnar grain structures result in remarkable thermal conductivity anisotropy with the in-plane thermal conductivities of SiGe films about 50% lower than the cros…
Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we calculate the thermal conductivities of five phosphorene allotropes (α-, \b{eta}-, γ-, δ- and ζ-phase) by using phonon Boltzmann transport theory combined with first-principles calculations. It is found that the α-phosphorene exhibits considerable anisotropic thermal transport, while it is less obvious in the other four phosphorene allotropes. The highest therm…
Irradiation of the strong light on the material leads to numerous non-linear effects that are essential to understand the physics of excited states of the system and for optoelectronics. Here, we study the non-linear thermoelectric effect due to the electric and thermal fields applied on a non-centrosymmetric system. The phenomenon arises on the Fermi surface with the transitions of electrons from valence to conduction bands. We derive the formlism to investigate these effects and find that the non-linearity in these effects namely non-linear Seebeck and non-linear Peltier effects depends on t…
Combined with first-principles calculations and semiclassical Boltzmann transport theory, Janus α-STe2 and α-SeTe2 monolayers are investigated systematically. Janus α-STe2 and α-SeTe2 monolayers are indirect semiconductors with band gaps of 1.20 and 0.96 eV. It is found they possess ultrahigh figure of merit (ZT) values of 3.9 and 4.4 at 500 K, much higher than that of the pristine α-Te monolayer (2.8). The higher ZT originates from Janus structures reduce lattice thermal conductivities remarkably compared with pristine α-Te monolayer. The much higher phonon anharmonicity in Janus monolayers l…
Some of the most promising candidates for next generation thermoelectrics are nanocomposites due to their low thermal conductivities that result from phonon scattering on the boundaries of the various material phases. However, in order to maximize the figure of merit ZT, it is important to understand the impact of such features on the thermoelectric power factor. In this work we consider the effect that nanoinclusions and voids have on the electronic and thermoelectric coefficients of two dimensional geometries using the fully quantum mechanical Non Equilibrium Greens Function method. This met…
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$ family. In this work, we investigate thermoelectric properties of $\mathrm{BaSn_2}$ by the first-principles combined with Boltzmann transport theory. The electronic part is carried out by a modified Becke and Johnson (mBJ) exchange potential, including spin-orbit coupling (SOC), while the phonon part is performed using generalized gradient approximation (GGA).…
We report 45% enhancement in the thermoelectric figure of merit, ZT of Sr3SnO via Ca substitution. First-principles calculations have been performed to study the electronic and thermoelectric transport properties of Ca substituted Sr3SnO (Sr3-xCaxSnO). The effects of Ca subtitution on bandgap are studied and detailed mechanisms are proposed to explain the obtained results. We have found that effective mass and thermopower of Sr3SnO redueces with the increase of hole concentration. The optimum hole concentration has been obtained for Sr2CaSnO and the corresponding Seebeck coefficient is 219 μV/…
All-$d$ Heuslers are a category of novel compounds combining versatile functionalities such as caloric responses and spintronics with enhanced mechanical properties. Despite the promising transport properties (anomalous Hall (AHC) and anomalous Nernst (ANC) conductivities) shown in the conventional Co$_2$XY Heuslers with $p$-$d$ hybridization, the all-$d$ Heuslers with only $d$-$d$ hybridization open a new horizon to search for new candidates with outstanding transport properties. In this work, we evaluate the AHC and ANC for thermodynamically stable ferro/ferri-magnetic all-$d$-metal regular …
Lattice thermal conductivities $κ_{\rm L}$ of type-I clathrates encapsulating "off-center" guest atoms behave in a way that is sharply different from those of conventional crystals such as on-center type-I clathrates. The latter decreases with increasing temperature according to 1/$T$ above a few tens\,K. While, $κ_{\rm L}$ of off-center clathrates increase T-linearly above a few tens K. Further increasing temperature above $T\gtrsim$100 K, $κ_{\rm L}$ saturates without exhibiting appreciable T-dependence. In this temperature regime, the standard formulation of $κ_{\rm L}$ based on the perturb…
Olivine-type LiFePO$_{4}$ is widely considered as a candidate for Li-ion battery electrodes, yet its applicability in the pristine state is limited due to poor ionic and electronic conduction. Doping can be employed to enhance the material's electrical conductivity. However, this should be understood as incorporating electrically active impurities to manipulate the concentration of native point defects such as lithium vacancies and small hole polarons which are responsible for ionic and electronic conduction, respectively, and {\it not} as generating band-like carriers. Possible effects of mon…
The thermoelectric properties of halide perovskites $\mathrm{CsMI_3}$ (M=Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and phonon transport. The electronic part is performed using a modified Becke and Johnson (mBJ) exchange potential, including spin-orbit coupling (SOC), while the phonon part is computed using generalized gradient approximation (GGA). It is found that SOC has remarkable detrimental effect on n-type power factor, while has a negligible influence in p-type doping, whic…
Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and thermal barrier coatings. Although the crystal structure and chemical bonding are known to play vital roles in shaping heat transfer behavior, material design approaches of lowering lattice thermal conductivity using chemical bonding principles are uncommon. In this work, we present an effective strategy of weakening interatomic interactions and therefore suppressing lattice thermal conductivity based on chemical bondi…
We theoretically unveil the unconventional possibility to achieve extremely high thermoelectric power factors in lightly doped narrow gap semiconductors with asymmetric conduction/valence bands operated in the bipolar transport regime. Specifically, using Boltzmann transport simulations, we show that narrow bandgap materials, rather than suffering from performance degradation due to bipolar conduction, if they possess highly asymmetric conduction and valence bands in terms of either effective masses, density of states, or phonon scattering rates, then they can deliver very high power factors. …
Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are required. A detailed understanding of the complex relationship between the doping process, the structural as well as energetic properties of the polymer films, and the resulting thermoelectric behavior is slowly emerging. This review summarizes recent developments and strategies that permit enhancing the electrical conductivity of p- and n-type conjugated polym…
We present a comprehensive experimental and theoretical study of phonon scattering by nanoprecipitates in potassium-doped PbTe, PbSe and PbS. We highlight the role of the precipitate size distribution measured by microscopy, whose tuning allows for thermal conductivities lower than the limit achievable with a single size. The correlation between the size distribution and the contributions to thermal conductivity from phonons in different frequency ranges provides a physical basis to the experimentally measured thermal conductivities, and a criterion to estimate the lowest achievable thermal co…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in modern device fabrications. Using density functional theory combined with the Semi-classical Boltzmann transport theory, we studied the structural, electronic and TE properties of two-dimensional (2D) MX (M = Sn, Pb; X = S, Te) monolayers. Spin-orbit coupling was found to have significant effects on their electronic structure, particularly for the heavy compou…
Introducing hierarchical disorder from multiple defects into materials through nanostructuring is one of the most promising directions to achieve extremely low thermal conductivities and thus improve thermoelectric performance. The success of nanostructuring relies on charge carriers having shorter mean-free-paths than phonons so that the latter can be selectively scattered. Nevertheless, introducing disorder into a material often comes at the expense of scattering charge carriers as well as phonons. In order to determine the tradeoff between the degradation of the lattice thermal conductivity…
