Here we present a theoretical study of the thermoelectric transport through {[}2,2{]}para\-cyclo\-phane-based single-molecule junctions. Combining electronic and vibrational structures, obtained from density functional theory (DFT), with nonequilibrium Green's function techniques, allows us to treat both electronic and phononic transport properties at a first-principles level. For the electronic part, we include an approximate self-energy correction, based on the DFT+$Σ$ approach. This enables us to make a reliable prediction of all linear response transport coefficients entering the thermoelectric figure of merit $ZT$. Paracyclophane derivatives offer a great flexibility in tuning their chemical properties by attaching different functional groups. We show that, for the specific molecule, the functional groups mainly influence the thermopower, allowing to tune its sign and absolute value. We predict that the functionalization of the bare paracyclophane leads to a largely enhanced electronic contribution $Z_{\mathrm{el}}T$ to the figure of merit. Nevertheless, the high phononic contribution to the thermal conductance strongly suppresses $ZT$. Our work demonstrates the importance to include the phonon thermal conductance for any realistic estimate of the $ZT$ for off-resonant molecular transport junctions. In addition, it shows the possibility of a chemical tuning of the thermoelectric properties for a series of available molecules, leading to equally performing hole- and electron-conducting junctions based on the same molecular framework.
In this work, we investigate thermoelectric properties of junctions consisting of two partially overlapped graphene sheets coupled to each other in the cross-plane direction. It is shown that because of the weak van-der Waals interactions between graphene layers, the phonon conductance in these junctions is strongly reduced, compared to that of single graphene layer structures, while their electrical performance is weakly affected. By exploiting this effect, we demonstrate that the thermoelectric figure of merit can reach values higher than 1 at room temperature in junctions made of gapped gra…
The paper deals with thermoelectric figure of merit of the superlattice materials. It is shown,that two-dimensional character of band spectrum of thermoelectric material may increase the power factor,but not the thermoelectric figure of merit.
In this paper, general relationships that allow evaluating the figure of merit of both two-dimensional superlattices and three-dimensional crystals with a quadratic and isotropic energy spectrum of free charge carriers are derived. It is shown that with the same values of the so-called dimensionless temperature and scattering coefficient, the figure of merit of superlattices is always lower than that of three-dimensional crystals. The figure of merit of superlattices can become higher that that of three-dimensional crystals if the dimensionless temperature of free charge carrier gas and (or) s…
How to design silicon-based quantum wires with figure of merit ($ZT$) larger than three is under hot pursuit due to the advantage of low cost and the availability of matured fabrication technique. Quantum wires consisting of finite three dimensional quantum dot (QD) arrays coupled to electrodes are proposed to realize high efficient thermoelectric devices with optimized power factors. The transmission coefficient of 3D QD arrays can exhibit 3D, 2D, 1D and 0D topological distribution functions by tailoring the interdot coupling strengths. Such topological effects on the thermoelectric propertie…
We investigate the figure of merit of a quantum dot (QD) in the Coulomb blockade regime. It is found that the figure of merit $ZT$ may be quite high if only single energy level in the QD is considered. On the other hand, with two or multi energy levels in the QD and without the Coulomb interaction, the $ZT$ is strongly suppressed by the bipolar effect due to small level spacing. However, in the presence of the Coulomb interaction, the effective level spacing is enlarged and the bipolar effect is weakened, resulting in $ZT$ to be considerably high. Thus, it is more likely to find a high efficie…
Using first-principles density functional perturbation theory based calculations of length-dependent lattice thermal conductivity (\k{appa} L ) and using our previously calculated results (Phys Rev B 95 085435 (2017)) of electrical transport, we report results of thermoelectric figure-of-merit (ZT ) of monolayer and bilayer Graphene. We find nearly ten-fold increase in ZT for the graphene sample doped with boron nitride and reduced sample length. We also compare \k{appa} L calculated using the iterative real space method with conventional analytical Callaway-Klemens method and obtain the flexu…
Motivated by recent experiments, we present here an ab initio study of the impact of the phonon transport on the thermal conductance and thermoelectric figure of merit of C$_{60}$-based single-molecule junctions. To be precise, we combine density functional theory with nonequilibrium Green's function techniques to compute these two quantities in junctions with either a C$_{60}$ monomer or a C$_{60}$ dimer connected to gold electrodes, taking into account the contributions of both electrons and phonons. Our results show that for C$_{60}$ monomer junctions phonon transport plays a minor role in …
We study thermoelectric devices where a single 18-annulene molecule is connected to metallic zigzag graphene nanoribbons (ZGNR) via highly transparent contacts that allow for injection of evanescent wave functions from ZGNRs into the molecular ring. Their overlap generates a peak in the electronic transmission, while ZGNRs additionally suppress hole-like contributions to the thermopower. Thus optimized thermopower, together with suppression of phonon transport through ZGNR-molecule-ZGNR structure, yield the thermoelectric figure of merit ZT ~ 0.5 at room temperature and 0.5 < ZT < 2.5 below li…
Thermoelectric transport in strongly spin-orbit coupled two-dimensional Rashba system is studied using the exact solution of the linearized Boltzmann equation. Some unusual transport behaviors are revealed. We show that the electrical conductivity takes a Drude form when the Fermi energy $E_{F}$ is above the band crossing point, but a non-Drude form which is a quadratic function of $E_{F}$ when $E_{F}$ lies below the band crossing point. The Mott relation breaks down when $E_{F}$ lies in the vicinity of the band crossing point. It is shown that the thermopower and thermoelectric figure of meri…
A composite material is considered which consists of conducting nanoparticles separated by tunneling dielectric barriers. The influence of the phonon thermal conductivity of dielectric matrix on the thermoelectric figure of merit of this composite material is theoretically in-vestigated. The range of values and barrier parameters that can lead to the thermoelectric figure of merit greater than unity is estimated. The influence of space charge and nonlinearity of current-voltage relations of tunneling barrier are also discussed.
We investigate the thermoelectric properties of a T-shaped double quantum dot system described by a generalized Anderson Hamiltonian. The system's electrical conduction (G) and the fundamental thermoelectric parameters such as the Seebeck coefficient ($S$) and the thermal conductivity ($κ$), along with the system's thermoelectric figure of merit (ZT) are numerically estimated based on a Green's function formalism that includes contributions up to the Hartree-Fock level. Our results account for finite onsite Coulomb interaction terms in both component quantum dots and discuss various ways leadi…
A three-terminal thermoelectric device based on a $p$-$i$-$n$ semiconductor junction is proposed, where the intrinsic region is mounted onto a, typically bosonic, thermal terminal. Remarkably, the figure of merit of the device is governed also by the energy distribution of the {\em bosons} participating in the transport processes, in addition to the electronic one. An enhanced figure of merit can be obtained when the relevant distribution is narrow and the electron-boson coupling is strong (such as for optical phonons). We study the conditions for which the figure of merit of the three-termina…
This paper presents a rigorous calculation of the figure of merit of superlattice thermoelectric material (SL TEM) with regard to real three-dimensionality and nonparabolicity of its energy spectrum with the arbitrary level of openness of its Fermi surface (FS).It is shown that the figure of merit of SL TEM in the temperature range of 300-500K is drastically increased with increasing level of openness of FS. However, due to the presence of lattice component of thermal conductivity the figure of merit of SL TEM is rather responsive to the distance between the layers and drastically drops with i…
We theoretically investigate the enhancement of thermoelectric cooling performance in thermoelectric devices made of materials with inhomogeneous thermal conductivity, beyond the usual practice of enhancing thermoelectric figure of merit ZT. The dissipation of Joule heat in such thermoelectric devices is asymmetric which can give rise to better thermoelectric cooling performance. Although the thermoelectric figure of merit and the coefficient-of-performance are only slightly enhanced, both the maximum cooling power and the maximum cooling temperature difference can be enhanced significantly. T…
Thermoelectric effects through a serial double quantum dot system weakly coupled to ferromagnetic leads are analyzed. Formal expressions of electrical conductance, thermal conductance, and thermal coefficient are obtained by means of Hubbard operators. The results show that although the thermopower is independent of the polarization of the leads, the figure of merit is reduced by an increase of polarization. The influences of temperature and interdot tunneling on the figure of merit are also investigated, and it is observed that increase of the interdot tunneling strength results in reduction …
Utilizing the non-coherent quantum transport formalism, we investigate thermoelectric performance across dissipative superlattice configurations in the linear regime of operation. Using the {\it{dissipative}} non-equilibrium Green's function formalism coupled self-consistently with the Poisson's equation, we report an enhanced figure of merit $zT$ in the multi-barrier device designs. The proposed enhancement, we show, is a result of a drastic reduction in the electronic thermal conductance triggered via non-coherent transport. We show that a maximum $zT$ value of 18 can be achieved via the inc…
We investigate electron and phonon transport through edge disordered zigzag graphene nanoribbons based on the same methodological tool of nonequilibrium Green functions. We show that edge disorder dramatically reduces phonon thermal transport while being only weakly detrimental to electronic conduction. The behavior of the electronic and phononic elastic mean free paths points to the possibility of realizing an electron-crystal coexisting with a phonon-glass. The calculated thermoelectric figure of merit (ZT) values qualify zigzag graphene nanoribbons as a very promising material for thermoele…
Post-transition metal chalcogenides (PTMCs) such as GaSe, GaS, InSe, and InS have been proposed as promising thermoelectric materials due to low lattice conductivity, originating from the atomically layered structure, high Seebeck coefficient, and the anticipation that its figure-of-merit be improved when thinned to few-layers as the band structure turns into Mexican-hat valence band (MHVB). Here we show by ab initio calculations that the MHVB should be present even on thick films of InSe/GaSe type-II heterostructures, and a 50% enhancement on thermoelectric figure-of-merit zT at room-temperat…
The influence of periodic edge vacancies and antidot arrays on the thermoelectric properties of zigzag graphene nanoribbons is investigated. Using the Green's function method, the tight-binding approximation for the electron Hamiltonian and the 4th nearest neighbor approximation for the phonon dynamical matrix, we calculate the Seebeck coefficient and the thermoelectric figure of merit. It is found that, at a certain periodic arrangement of vacancies on both edges of zigzag nanoribbon, a finite band gap opens and almost twofold degenerate energy levels appear. As a result, a marked increase in…
Advances in optimizing thermoelectric material efficiency have seen a parallel activity in theoretical and computational advances. In the current work, it is shown that the calculation of exact Fermi-Dirac integrals enables the generalization of the Wiedemann-Franz law (WF) to optimize the dimensionless thermoelectric figure of merit ZT. This is done by optimizing the Seebeck coefficient, the electrical conductivity and the thermal conductivity. In the calculation of the thermal conductivity, both electronic and phononic contributions are included. The solutions provide insight into the releva…
We study features of the thermoelectric transport through a Kitaev chain hosting Majorana bound states (MBS) at its ends. We describe the behavior of the Seebeck coefficient and the ZT figure of merit for two different configurations between MBS and normal current leads. We find an important violation of the Wiedemann-Franz law in one of these geometries, leading to sizeable values of the thermoelectric efficiency over a narrow window in chemical potential away from neutrality. These findings could lead to interesting thermoelectric-based MBSs detection devices, via measurements of the Seebeck…
We study the thermoelectric properties of three-dimensional topological Anderson insulators with line dislocations. We show that at high densities of dislocations the thermoelectric figure of merit ZT can be dominated by one-dimensional topologically-protected conducting states channeled through the lattice screw dislocations in the topological insulator materials with a non-zero time-reversal-invariant momentum such as Bi_{1-x}Sb_x. When the chemical potential does not exceed much the mobility edge the ZT at room temperatures can reach large values, much higher than unity for reasonable param…
Grain boundaries are commonly observed in carbon nanostructures, but their influence on thermal and electric properties are still not completely understood. Using a combined approach of density functional tight-binding theory and non-equilibrium Green functions we investigate electron and phonon transport in carbon based systems. In this work, quantum transport and thermoelectric properties are summarized for graphene sheets, graphene nanoribbons and carbon nanotubes with a variety of grain boundary types in a wide temperature range. Motivated by previous findings that disorder scatters phonon…
We study the thermoelectric coefficients of a multi-level quantum dot (QD) weakly coupled to two electron reservoirs in the Coulomb blockade regime. Detailed calculations and analytical expressions of the power factor and the figure of merit are presented. We restrict our interest to the limit where the energy separation between successive energy levels is much larger than the thermal energy (i.e., the quantum limit) and we report a giant enhancement of the figure of merit due to the violation of the Wiedemann-Franz law when phonons are frozen. We point out the similarity of the electronic and…
We calculate the thermoelectric response coefficients of three-dimensional Dirac or Weyl semimetals as a function of magnetic field, temperature, and Fermi energy. We focus in particular on the thermoelectric Hall coefficient $α_{xy}$ and the Seebeck coefficient $S_{xx}$, which are well-defined even in the dissipationless limit. We contrast the behaviors of $α_{xy}$ and $S_{xx}$ with those of traditional Schrödinger particle systems, such as doped semiconductors. Strikingly, we find that for Dirac materials $α_{xy}$ acquires a constant, quantized value at sufficiently large magnetic field, whi…
The use of an asymmetric broadening in the transport distribution, a characteristic of resonant structures, is proposed as a route to engineer a decrease in electronic thermal conductivity thereby enhancing the electronic figure of merit in nanostructured thermoelectrics. Using toy models, we first demonstrate that a decrease in thermal conductivity resulting from such an asymmetric broadening may indeed lead to an electronic figure of merit well in excess of 1000 in an idealized situation and in excess of 10 in a realistic situation. We then substantiate with realistic resonant structures des…
Using the tools of random matrix theory we develop a statistical analysis of the transport properties of thermoelectric low-dimensional systems made of two electron reservoirs set at different temperatures and chemical potentials, and connected through a low-density-of-states two-level quantum dot that acts as a conducting chaotic cavity. Our exact treatment of the chaotic behavior in such devices lies on the scattering matrix formalism and yields analytical expressions for the joint probability distribution functions of the Seebeck coefficient and the transmission profile, as well as the marg…
The thermoelectric properties of the surface states in three-dimensional topological insulator nanowires are studied. The Seebeck coefficients $S_c$ and the dimensionless thermoelectrical figure of merit $ZT$ are obtained by using the tight-binding Hamiltonian combining with the nonequilibrium Green's function method. They are strongly dependent on the gate voltage and the longitudinal and perpendicular magnetic fields. By changing the gate voltage or magnetic fields, the values of $S_c$ and $ZT$ can be easily controlled. At the zero magnetic fields and zero gate voltage, or at the large perpe…
We study the effects caused by Rashba and Dresselhaus spin-orbit coupling over the thermoelectric transport properties of a single-electron transistor, viz., a quantum dot connected to one-dimensional leads. Using linear response theory and employing the numerical renormalization group method, we calculate the thermopower, electrical and thermal conductances, dimensionless thermoelectric figure of merit, and study the Wiedemann-Franz law, showing their temperature maps. Our results for all those properties indicate that spin-orbit coupling drives the system into the Kondo regime. We show that …
We investigate the thermoelectric properties of a quantum dot coupled to ferromagnetic and superconducting electrodes. The combination of spin polarized tunneling at the ferromagnetic-quantum dot interface and the application of an external magnetic field that Zeeman splits the dot energy level leads to large values of the thermopower (Seebeck coefficient). Importantly, the thermopower can be tuned with an external gate voltage connected to the dot. We compute the figure of merit that measures the efficiency of thermoelectric conversion and find that it attains high values. We discuss the diff…
Thermoelectric effects in a double quantum dot system coupled to external magnetic/nonmagnetic leads are investigated theoretically. The basic thermoelectric transport characteristics, like thermopower, electronic contribution to heat conductance, and the corresponding figure of merit, have been calculated in terms of the linear response theory and Green function formalism in the Hartree-Fock approximation for Coulomb interactions. An enhancement of the thermal efficiency (figure of merit ZT) due to Coulomb blockade has been found. The magnitude of ZT is further considerably enhanced by quantu…
We demonstrate how redox control of intra-molecular quantum interference in phase-coherent molecular wires can be used to enhance the thermopower (Seebeck coefficient) S and thermoelectric figure of merit ZT of single molecules attached to nanogap electrodes. Using first principles theory, we study the thermoelectric properties of a family of nine molecules, which consist of dithiol-terminated oligo(phenylene-ethynylenes) (OPEs) containing various central units. Uniquely, one molecule of this family possesses a conjugated acene-based central backbone attached via triple bonds to terminal sulfu…
Topological edge states are predicted to be responsible for the high efficient thermoelectric response of topological insulators, currently the best thermoelectric materials. However, to explain their figure of merit the coexistence of topological electrons, entropy and phonons can not be considered independently. In a background that puts together electrodynamics and topology, through an expression for the topological intrinsic field, we treat relativistic phonons within the topological surface showing their ability to modulate the Berry curvature of the bands and then playing a fundamental r…
Research on thermoelectrical energy conversion, the reuse of waste heat produced by some mechanical or chemical processes to generate electricity, has recently gained some momentum. The calculation of the electronic parameters entering the figure of merit of this energy conversion, and therefore the discovery of efficient materials, is usually performed starting from the Landauer's approach to quantum transport coupled with the Onsager's linear response theory. As it is well known, that approach suffers of certain serious drawbacks. Here, we discuss alternative dynamical methods that can go be…
We consider the thermoelectric response of chaotic or disordered quantum dots in the limit of phase-coherent transport, statistically described by random matrix theory. We calculate the full distribution of the thermoelectric coefficients (Seebeck $S$ and Peltier $Π$), and the thermoelectric figure of merit $ZT$, for large open dots at arbitrary temperature and external magnetic field, when the number of modes in the left and right leads ($N_{\rm L}$ and $N_{\rm R}$) are large. Our results show that the thermoelectric coefficients and $ZT$ are maximal when the temperature is half the Thouless …
As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale computations that, unlike graphene, graphdiyne has a natural band gap, and simultaneously possess high electrical conductivity, large Seebeck coefficient, and low thermal conductivity. At a carrier concentration of 2.74*10^11/cm^2 for holes and 1.62*10^11/cm^2 for electrons, the room temperature ZT value of graphdiyne can be optimized to 3.0 and 4.8, respectively, which makes it an ideal system to realize the concept of "…
Thermoelectric properties of a C60 molecular transistor are studied using Green function formalism in linear response regime. A tight-binding model is used to investigate the effect of the dimerization and coupling geometry on the electrical conductance, thermopower, and figure of merit. Increase of the connection points between the molecule and electrodes results in decrease of the number of the peaks of the electrical conductance owing to the interference effects. In addition, oscillation of the thermopower is reduced by increase of the connection points. It is also observed that the kind of…
We performed Boltzmann transport calculation to obtain the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and thermoelectric figure of merit (ZT) for Dirac systems. We found an enhancement of ZT due to the gap opening. When the phonon thermal conductivity is small enough, the optimum ZT in gapped Dirac system can be larger than 1, which is preferable for thermoelectric applications.
We study the electronic contribution to the main thermoelectric properties of a molecular junction consisting of a single quantum dot coupled to graphene external leads. The system electrical conductivity (G), Seebeck coefficient ($S$), and the thermal conductivity ($κ$), are numerically calculated based on a Green's function formalism that includes contributions up to the Hartree-Fock level. We consider the system leads to be made either of pure or gapped-graphene. To describe the free electrons in the gapped-graphene electrodes we used two possible scenarios, the massive gap scenario, and th…
We propose here a feasible and effective design of new thermoelectric systems based on physical gaps in nanoscale junctions. We show that, depending on the type of features, i.e. the character of surface/edge states, on both sides of the gap, it is possible to achieve rather high figures of merit. In particular, we show that for configurations that have localized states at the surfaces/edges, which translate into sharp resonances in the transmission, it is possible to achieve large Seebeck coefficients and figures of merit by carefully tuning their energy and their coupling to other states. We…
We present electronic and transport properties of a zigzag nanoribbon made of alpha-$\mathcal{T}_3$ lattice. Our particular focus is on the effects of the continous evolution of the edge modes ( from flat to dispersive) on the thermoelectric transport properties. Unlike the case of graphene nanoribbon, the zigzag nanoribbon of $α-\mathcal{T}_3$ lattice can host a pair of dispersive (chiral) edge modes at the two valleys for specific width of the ribbon. Moreover, gap opening can also occur at the two valleys depending on the width. The slope of the chiral edge modes and the energy gap strongly…
We derive asymptotically exact expressions for the thermopower and figure of merit of a quantum impurity connecting two noninteracting leads in the linear response regime where the chemical potential and temperature differences between the leads are small. Based on sum rules for the single-particle impurity spectral function, these expressions become exact at high temperatures as well as in the very strongly correlated regime, where the impurity Coulomb repulsion is much larger than the temperature. Although modest interactions impede thermoelectric performance, a very large Coulomb scale rest…
Using density functional theory combined with a Green's function scattering approach, we examine the thermoelectric properties of hetero-nanoribbons formed from alternating lengths of graphene and boron nitride. In such structures, the boron nitride acts as a tunnel barrier, which weakly couples states in the graphene, to form mini-bands . In un-doped nanoribbons, the mini bands are symmetrically positioned relative to the Fermi energy and do not enhance thermoelectric performance significantly. In contrast, when the ribbons are doped by electron donating or electron accepting adsorbates, the …
Thermoelectric transport phenomena in a single-level quantum dot coupled to ferromagnetic leads are considered theoretically in the Kondo regime. The dot is described by the Anderson model with Rashba type spin-orbit interaction. The finite-U mean field slave boson technique is used to describe the transport characteristics, like heat conductance, thermopower, thermoelectric efficiency (figure of merit). The role of quantum interference effects in thermoelectric parameters is also analyzed.
We study thermoelectric properties of inhomogeneous nanogranular materials for weak tunneling conductance between the grains, g_t < 1. We calculate the thermopower and figure of merit taking into account the shift of the chemical potential and the asymmetry of the density of states in the vicinity of the Fermi surface. We show that the weak coupling between the grains leads to a high thermopower and low thermal conductivity resulting in relatively high values of the figure of merit on the order of one. We estimate the temperature at which the figure of merit has its maximum value for two- and …
Recently new quantum features were observed and studied in the ridged quantum wells (RQW). Periodic ridges on the surface of the quantum well layer impose additional boundary conditions on electron wave function and reduce quantum state density. As result, chemical potential of RQW increases and becomes the ridge height dependent. Here we propose system comprising of RQW and additional layer on the top of the ridges forming periodic series of p+-n+ junctions (or metal-n+ junctions). In such systems charge depletion region develops inside the ridges and effective ridge height reduces, becoming …
Silicon is one of the most frequently used chemical elements of the periodic table in nanotechnology. Two-dimensional (2D) silicene, a silicon analog of graphene, has been readily obtained to make field-effect transistors since 2015. Recently, as new members of the silicene family, penta-silicene and its nanoribbon have been experimentally grown on Ag(110) surface with exotic electronic properties. However, the thermoelectric performance of penta-silicene has not been so far studied that would hinder its potential applications of electric generation from waste heat and solid-state Peltier cool…
Thermoelectric properties of graphene nanoribbons with periodic edge vacancies and antidot lattice are investigated. The electron-phonon interaction is taken into account in the framework of the Hubbard-Holstein model with the use of the Lang-Firsov unitary transformation scheme. The electron transmission function, the thermopower and the thermoelectric figure of merit are calculated. We have found that the electron-phonon interaction causes a decrease in the peak values of the thermoelectric figure of merit and the shift of the peak positions closer to the center of the bandgap. The effects a…
An important goal in nanoelectromechanics is to cool the vibrational motion, ideally to its quantum ground state. Cooling by an applied charge current is a particularly simple and hence attractive strategy to this effect. Here, we explore this phenomenon in the context of the general theory of thermoelectrics. In linear response, this theory describes thermoelectric refrigerators in terms of their cooling efficiency and figure of merit ZT. We show that both concepts carry over to phonon cooling in nanoelectromechanical systems. As an important consequence, this allows us to discuss the efficie…
Designing thermoelectric materials with high figure of merit $ZT=S^2 G T/κ$ requires fulfilling three often irreconcilable conditions, i.e., the high electrical conductance $G$, small thermal conductance $κ$ and high Seebeck coefficient $S$. Nanostructuring is one of the promising ways to achieve this goal as it can substantially suppress lattice contribution to $κ$. However, it may also unfavorably influence the electronic transport in an uncontrollable way. Here we theoretically demonstrate that this issue can be ideally solved by fabricating graphene nanoribbons with heavy adatoms and nanop…
A two-site nanostructure (e.g, a "molecule") bridging two conducting leads and connected to a phonon bath is considered. The two relevant levels closest to the Fermi energy are connected each to its lead. The leads have slightly different temperatures and chemical potentials and the nanos- tructure is also coupled to a thermal (third) phonon bath. The 3 x 3 linear transport ("Onsager") matrix is evaluated, along with the ensuing new figure of merit, and found to be very favorable for thermoelectric energy conversion.
Nanocomposites are promising candidates for the next generation of thermoelectric materials since they exhibit extremely low thermal conductivities as a result of phonon scattering on the boundaries of the various material phases. The nanoinclusions, however, should not degrade the thermoelectric power factor, and ideally should increase it, so that benefits to the ZT figure of merit can be achieved. In this work we employ the Non-Equilibrium Greens Function (NEGF) quantum transport method to calculate the electronic and thermoelectric coefficients of materials embedded with nanoinclusions. Fo…
