Based on atomistic calculations of electron and phonon transport, we propose to use surface decorated Silicon nanowires (SiNWs) for thermoelectric applications. Two examples of surface decorations are studied to illustrate the underlying deas: Nanotrees and alkyl functionalized SiNWs. For both systems we find, (i) that the phonon conductance is significantly reduced compared to the electronic conductance leading to high thermoelectric figure of merit, $ZT$, and (ii) for ultra-thin wires surface decoration leads to significantly better performance than surface disorder.
In the past decade, there has been significant interest in the potentially advantageous thermoelectric properties of one-dimensional (1D) nanowires, but it has been challenging to find high thermoelectric power factors based on 1D effect in practice. Here we point out that there is an upper limit to the thermoelectric power factor of non-ballistic 1D nanowires, as a consequence of the recently established quantum bound of thermoelectric power output. We experimentally test this limit in quasi-ballistic InAs nanowires by extracting the maximum power factor of the first 1D subband through I-V ch…
We review a series of works describing thermoelectric effects in gated disordered nanowires (field effect transistor device configuration). After considering the elastic coherent regime characterizing sub-Kelvin temperatures, we study the inelastic activated regime occurring at higher temperatures, where electronic transport is dominated by phonon-assisted hops between localised states (Mott variable range hopping). The thermoelectric effects are studied as a function of the location of the Fermi level inside the nanowire conduction band, notably around its edges where they become very large. …
We report electrical conductance and thermopower measurements on InAs nanowires synthesized by chemical vapor deposition. Gate modulation of the thermopower of individual InAs nanowires with diameter around 20nm is obtained over T=40 to 300K. At low temperatures (T< ~100K), oscillations in the thermopower and power factor concomitant with the stepwise conductance increases are observed as the gate voltage shifts the chemical potential of electrons in InAs nanowire through quasi-one-dimensional (1D) sub-bands. This work experimentally shows the possibility to modulate semiconductor nanowire's t…
In this paper we consider charge current generated by maintaining a temperature difference over a nanowire at zero voltage bias. For topological insulator nanowires in a perpendicular magnetic field the current can change sign as the temperature of one end is increased. Here we study how this thermoelectric current sign reversal depends on magnetic field and how impurities affect the size of the thermoelectric current. We consider both scalar and magnetic impurities and show that their influence on the current are quite similar, although the magnetic impurities seem to be more effective in red…
We have simultaneously measured conductance and thermoelectric power (TEP) of individual silicon and germanium/silicon core/shell nanowires in the field effect transistor device configuration. As the applied gate voltage changes, the TEP shows distinctly different behaviors while the electrical conductance exhibits the turn-off, subthreshold, and saturation regimes respectively. At room temperature, peak TEP value of $\sim 300 μ$V/K is observed in the subthreshold regime of the Si devices. The temperature dependence of the saturated TEP values are used to estimate the carrier doping of Si nano…
We theoretically investigate nonlinear ballistic thermoelectric transport in a superlattice-structured nanowire. By a special choice of nonuniform widths of the superlattice barriers - analogous to anti-reflection coating in optical systems - it is possible to achieve a transmission which comes close to a square profile as a function of energy. We calculate the low-temperature output power and power-conversion efficiency of a thermoelectric generator based on such a structure and show that the efficiency remains high also when operating at a significant power. To provide guidelines for experim…
Miniaturization of electronic devices aims at manufacturing ever smaller products, from mesoscopic to nanoscopic sizes. This trend is challenging because the increased levels of dissipated power demands a better understanding of heat transport in small volumes. A significant amount of the consumed energy is transformed into heat and dissipated to the environment. Thermoelectric materials offer the possibility to harness dissipated energy and make devices less energy-demanding. Heat-to-electricity conversion requires materials with a strongly suppressed thermal conductivity but still high elect…
We study a thermoelectric ratchet consisting of an array of disordered nanowires arranged in parallel on top of an insulating substrate, and contacted asymmetrically to two electrodes. Transport is investigated in the Mott hopping regime, when localized electrons can propagate through the nanowires via thermally assisted hops. When the electronic temperature in the nanowires is different from the phononic one in the substrate, we show that a finite electrical current is generated even in the absence of driving forces between the electrodes. We discuss the device performance both as an energy h…
We experimentally verify hitherto untested theoretical predictions about the thermoelectric properties of Kondo correlated quantum dots (QDs). The specific conditions required for this study are obtained by using QDs epitaxially grown in nanowires, combined with a recently developed method for controlling and measuring temperature differences at the nanoscale. This makes it possible to obtain data of very high quality both below and above the Kondo temperature, and allows a quantitative comparison with theoretical predictions. Specifically, we verify that Kondo correlations can induce a polari…
The performance of thermoelectric energy harvesters can be improved by nanostructures that exploit inelastic transport processes. One prototype is the three-terminal hopping thermoelectric device where electron hopping between quantum-dots are driven by hot phonons. Such three-terminal hopping thermoelectric devices have potential in achieving high efficiency or power via inelastic transport and without relying on heavy-elements or toxic compounds. We show in this work how output power of the device can be optimized via tuning the number and energy configuration of the quantum-dots embedded in…
The thermoelectric properties of cubic zincblend silicon carbide nanowires (SiCNWs) with nitrogen impurities and vacancies along [111] direction are theoretically studied by means of atomistic simulations. It is found that the thermoelectric figure of merit ZT of SiCNWs can be significantly enhanced by doping N impurities together with making Si vacancies. Aiming at obtaining a large ZT, we study possible energetically stable configurations, and disclose that, when N dopants locate at the center, a small number of Si vacancies at corners are most favored for n-type nanowires, while a large num…
The thermoelectric properties of quantum dot arrays (QDAs) embedded in nanowires connected to electrodes are studied theoretically in the Coulomb blockade regime. A Hurbbard-Anderson model is used to simulate the electronic contribution to thermoelectric proper- ties of a QDA junction system. The electrical conductance, Seebeck coefficient, and electron thermal conductance are calculated by both the Keldysh Green function method and the mean-field approach. The phonon thermal conductivities are calculated by using the equation of phonon radiative transfer method. In the Coulomb blockade regime…
To examine thermoelectric (TE) properties of a semiconductor nanowire (NW) network, we propose a theoretical approach mapping the TE network on a two-port network. In contrast to a conventional single-port (i.e., resistor) network model, our model allows for large scale calculations showing convergence of TE figure of merit, $ZT$, with an increasing number of junctions. Using this model, numerical simulations are performed for the Bi$_2$Te$_3$ branched nanowire (BNW) and Cayley tree NW (CTNW) network. We find that the phonon scattering at the network junctions plays a dominant role in enhancin…
Prior experimental studies showed that nanowires are promising structures for improving the thermoelectric performance of practical thermoelectric materials due to the strongly induced phonon-boundary scattering. However, few studies examined the impact of phonon-boundary scattering on the thermal conductivity of thermoelectric nanowires from a first-principle approach. In this work, we systematically study the role of phonon-boundary scattering with different boundary specularities on the thermal conductivity of PbSe nanowires by rigorously solving the full phonon Boltzmann transport equation…
Spin-related effects in thermoelectricity can be used to design more efficient refrigerators and offer novel promising applications for the harvesting of thermal energy. The key challenge is to design structural and compositional magnetic material systems with sufficiently high efficiency and power output for transforming thermal energy into electric energy and vice versa. Here, the fabrication of large-area 3D interconnected Co/Cu nanowire networks is demonstrated, thereby enabling the controlled Peltier cooling of macroscopic electronic components with an external magnetic field. The flexibl…
We calculate the charge current generated by a temperature bias between the two ends of a tubular nanowire. We show that in the presence of a transversal magnetic field the current can change sign, i.e., electrons can either flow from the hot to the cold reservoir, or in the opposite direction, when the temperature bias increases. This behavior occurs when the magnetic field is sufficiently strong, such that Landau and snaking states are created, and the energy dispersion is non-monotonic with respect to the longitudinal wave vector. The sign reversal can survive in the presence of impurities.…
Nanoscale structuring holds promise to improve thermoelectric properties of materials for energy conversion and photodetection. We report a study of the spatial distribution of the photothermoelectric voltage in thin-film nanowire devices fabricated from single metal. A focused laser beam is used to locally heat the metal nanostructure via a combination of direct absorption and excitation of a plasmon resonance in Au devices. As seen previously, in nanowires shorter than the spot size of the laser, we observe a thermoelectric voltage distribution that is consistent with the local Seebeck coeff…
As a result of suppressed phonon conduction, large improvements of the thermoelectric figure of merit, ZT, have been recently reported for nanostructures compared to the raw materials' ZT values. It has also been suggested that low dimensionality can improve a device's power factor as well, offering a further enhancement. In this work the atomistic sp3d5s*-spin-orbit-coupled tight-binding model is used to calculate the electronic structure of silicon nanowires (NWs). The linearized Boltzmann transport theory is applied, including all relevant scattering mechanisms, to calculate the electrical …
We apply noise thermometry to characterize charge and thermoelectric transport in single InAs nanowires (NWs) at a bath temperature of 4.2 K. Shot noise measurements identify elastic diffusive transport in our NWs with negligible electron-phonon interaction. This enables us to set up a measurement of the diffusion thermopower. Unlike in previous approaches, we make use of a primary electronic noise thermometry to calibrate a thermal bias across the NW. In particular, this enables us to apply a contact heating scheme, which is much more efficient in creating the thermal bias as compared to conv…
By employing a Boltzmann transport equation and using an energy and size dependent relaxation time ($τ$) approximation (RTA), we evaluate self-consistently the thermoelectric figure-of-merit $ZT$ of a quantum wire with rectangular cross-section. The inferred $ZT$ shows abrupt enhancement in comparison to its counterparts in bulk systems. Still, the estimated $ZT$ for the representative Bi$_2$Te$_3$ nanowires and its dependence on wire parameters deviate considerably from those predicted by the existing RTA models with a constant $τ$. In addition, we address contribution of the higher energy su…
We report measurements of electronic, thermoelectric, and galvanomagnetic properties of individual single crystal antimony telluride (Sb2Te3) nanowires with diameters in the range of 20-100 nm. Temperature dependent resistivity and thermoelectric power (TEP) measurements indicate hole dominant diffusive thermoelectric generation, with an enhancement of the TEP for smaller diameter wires up to 110 uV/K at T = 300 K. We measure the magnetoresistance, in magnetic fields both parallel and perpendicular to the nanowire [110] axis, where strong anisotropic positive magnetoresistance behavior was obs…
Heat engines made of quantum-dot (QD) superlattice nanowires (SLNWs) offer promising applications in energy harvesting due to the reduction of phonon thermal conductivity. In solid state electrical generators (refrigerators), one needs to generate (remove) large amount of charge current (heat current). Consequently, a high QD SLNW density is required for realistic applications. This study theoretically investigated the properties of power factor and electron heat rectification for an SLNW array under the transition from a one dimensional system to a two dimensional system. The SLNW arrays show…
We theoretically studied the effect of the perpendicular electric field on the thermoelectric properties of the intrinsic, n-type and p-type bismuth telluride nanowires with the growth direction [110]. The electronic structure and the wave functions were calculated by solving self-consistently the system of the Schrodinger and Poisson equations using the spectral method. The Poisson equation was solved in terms of the Newton - Raphson method within the predictor-corrector approach. The electron - electron exchange - correlation interactions were taken into account in our analysis. In the tempe…
We compute both electron- and phonon transmissions in thin disordered silicon nanowires. Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface disorder is modeled by including surface silicon vacancies. It is shown that the average phonon- and electron transmissions through long SiNWs containing many vacancies can be accurately estimated from the scattering properties of the isolated vacancies using a recently proposed averaging method [Phys. Rev. Lett. 99, 076803 (2007)]. We apply this averaging meth…
We calculated the effects of spin-orbit interaction (SOI) on the energy bands, ballistic conductance and the electron-diffusion thermoelectric power of a nanowire by varying the temperature, electron density and width of the wire. The potential barriers at the edges of the wire are assumed to be very high. A consequence of the boundary conditions used in this model is determined by the energy band structure, resulting in wider plateaus when the electron density is increased due to larger energy-level separation as the higher subbands are occupied by electrons. The nonlinear dependence of the t…
In this work we present how the optical properties of ZnSe nanowires are modified by the presence of Ag nanoparticles on the sidewalls of the ZnSe nanowires. In particular we show that the low-temperature luminescence of the ZnSe nanowires changes its shape, enhancing the phonon-replicas of impurity related recombination and affecting rise and decay times of the transient absorption bleaching at room temperatures, with an increase of the former and a decrease of the latter. In contrast, the deposition of Au NPs on the ZnSe nanowires does not change the optical properties of the sample. We sugg…
Nanowires with a GaSb core and an InAs shell (and the inverted structure) are interesting for studies of electron-hole hybridization and interaction effects due to the bulk broken band-gap alignment at the material interface. We have used eight-band $\mathbf{k\cdot p}$ theory together with the envelope function approximation to calculate the band structure of such nanowires. For a fixed core radius, as a function of shell thickness the band structure changes from metallic (for a thick shell) to semiconducting (for a thin shell) with a gap induced by quantum confinement. For intermediate shell …
We demonstrate high-temperature thermoelectric conversion in InAs/InP nanowire quantum dots by taking advantage of their strong electronic confinement. The electrical conductance G and the thermopower S are obtained from charge transport measurements and accurately reproduced with a theoretical model accounting for the multi-level structure of the quantum dot. Notably, our analysis does not rely on the estimate of co-tunnelling contributions since electronic thermal transport is dominated by multi-level heat transport. By taking into account two spin-degenerate energy levels we are able to eva…
We calculate the charge and heat current associate with electrons, generated by a temperature gradient and chemical potential difference between two ends of a tubular nanowire of 30 nm radius in the presence of an external magnetic field perpendicular to its axis. We consider a nanowire based on a semiconductor material, and use the Landauer-Bttiker approach to calculate the transport quantities. We obtain the variation of the Seebeck coefficient ($S$), thermal conductivity kappa, and the figure of merit ($ZT$), with respect to the temperature up to 20\,K, and with the magnetic field up to 3 T…
It is suggested that low dimensionality can improve the thermoelectric (TE) power factor of a device, offering an enhancement of the ZT figure of merit. In this work the atomistic sp3d5s*-spin-orbit-coupled tight-binding model and the linearized Boltzmann transport theory is applied to calculate the room temperature electrical conductivity, Seebeck coefficient, and power factor of narrow 1D silicon nanowires (NWs). We present a comprehensive analysis of the thermoelectric coefficients of n-type and p-type NWs of diameters from 12nm down to 3nm, in [100], [110], and [111] transport orientations…
The thermoelectric properties of 1.6 nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model, the [010] and [001] facets are passivated by hydrogen and there are Si-Si dimers on the nanowire surface. The electronic structure was calculated by using the sp^3 spin-orbit-coupled atomistic second-nearest-neighbor tight-binding model. The phonon dispersion was calculated from a valence force field model of the Brenner type. A scheme for calculating electro…
It is known that the figure of merit ($ZT$) of thin nanowires can be significantly enhanced at room temperature due to the reduction of phonon thermal conductance arising from the increase of boundary scattering of phonons. It is expected that the phonon thermal conductance of nanowires filled with quantum dots (QDs) will be further reduced. Here we consider a superlattice nanowire (SLNW) modeled by a linear chain of strongly coupled QDs connected to electrodes. We study the dependence of $ZT$ on the QD energy level ($E_0$) (relative to the Fermi level $E_F$ in the electrodes), inter-dot coupl…
This review focuses on the investigation and enhancement of the thermoelectric properties of semiconducting nanowires (NWs). NWs are nanostructures with typical diameters between few to hundreds of nm and length of few to several microns, exhibiting a high surface-to-volume ratio. Nowadays an extraordinary control over their growth has been achieved, enabling also the integration of different types of heterostructures, which can lead to the engineering of the functional properties of the NWs. In this review, we discuss all concepts which have been presented and achieved so far for the improvem…
The thermoelectric properties of a nanoscale germanium segment connected by aluminium nanowires are studied using scanning thermal microscopy. The germanium segment of 168\,nm length features atomically sharp interfaces to the aluminium wires and is surrounded by an Al$_2$O$_3$ shell. The temperature distribution along the self-heated nanowire is measured as a function of the applied electrical current, for both Joule and Peltier effects. An analysis is developed that is able to extract the thermal and thermoelectric properties including thermal conductivity, the thermal boundary resistance to…
Electronic structure of bismuth telluride nanowires with the growth directions [110] and [015] is studied in the framework of anisotropic effective mass method using the parabolic band approximation. The components of the electron and hole effective mass tensor for six valleys are calculated for both growth directions. For a square nanowire, in the temperature range from 77 K to 500 K, the dependence of the Seebeck coefficient, the electron thermal and electrical conductivity as well as the figure of merit ZT on the nanowire thickness and on the excess hole concentration are investigated in th…
Suppressing phonon propagation in nanowires is an essential goal towards achieving efficient thermoelectric devices. Recent experiments have shown unambiguously that surface roughness is a key factor that can reduce the thermal conductivity well below the Casimir limit in thin crystalline silicon nanowires. We use insights gained from the experimental studies to construct a simple analytically tractable model of the phonon-surface roughness interaction that provides a better theoretical understanding of the effects of surface roughness on the thermal conductivity, which could potentially help …
We use the strongly temperature-dependent ionic mobility in polymer electrolytes to 'freeze in' specific ionic charge environments around a nanowire using a local wrap-gate geometry. This enables us to set both the threshold voltage for a conventional doped substrate gate and the local disorder potential at temperatures below 200 Kelvin, which we characterize in detail by combining conductance and thermovoltage measurements with modeling. Our results demonstrate that local polymer electrolyte gates are compatible with nanowire thermoelectrics, where they offer the advantage of a very low therm…
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…
Thermoelectric measurements have the potential to uncover the density of states of low-dimensional materials. Here, we present the anomalous thermoelectric behaviour of mono-layer graphene-nanowire (NW) heterostructures, showing large oscillations as a function of doping concentration. Our devices consist of InAs NW and graphene vertical heterostructures, which are electrically isolated by thin ($\sim$ 10nm) hexagonal boron nitride (hBN) layers. In contrast to conventional thermoelectric measurements, where a heater is placed on one side of a sample, we use the InAs NW (diameter $\sim 50$ nm) …
We present a comprehensive computational study of the electronic, thermal, and thermoelectric (TE) properties of gallium nitride nanowires (NWs) over a wide range of thicknesses (3--9 nm), doping densities ($10^{18}$--$10^{20}$ cm$^{-3}$), and temperatures (300--1000 K). We calculate the low-field electron mobility based on ensemble Monte Carlo transport simulation coupled with a self-consistent solution of the Poisson and Schrödinger equations. We use the relaxation-time approximation and a Poisson-Schrodinger solver to calculate the electron Seebeck coefficient and thermal conductivity. Latt…
Low dimensional materials provide the possibility of improved thermoelectric performance due to the additional length scale degree of freedom for engineering their electronic and thermal properties. As a result of suppressed phonon conduction, large improvements on the thermoelectric figure of merit, ZT, have been recently reported in nanostructures, compared to the raw materials' ZT values. In addition, low dimensionality can improve a device's power factor, offering an additional enhancement in ZT. In this work the atomistic sp3d5s*-spin-orbit-coupled tight-binding model is used to calculate…
Nanostructured composites and nanowire arrays of traditional thermoelectrics like Bi, Bi(1-x)Sb(x) and Bi(2)Te(3) have metallic Rashba surface spin-orbit bands featuring high mobilities rivaling that of the bulk for which topological insulator behavior has been proposed. Nearly pure surface electronic transport has been observed at low temperatures in Bi nanowires with diameter around the critical diameter, 50 nm, for the semimetal-to semiconductor transition. The surface contributes strongly to the thermopower, actually dominating for temperatures T < 100 K in these nanowires. The surface the…
Studies of possible localization of phonons in nanomaterials have gained importance in recent years in the context of thermoelectricity where phonon-localization can reduce thermal conductivity, thereby improving the efficiency of thermoelectric devices. However, despite significant efforts, phonon-localization has not yet been observed experimentally in real materials. Here we propose that surface-roughness dominated nanowires are ideal candidates to observe localization of phonons, and show numerically that the space and time evolution of the energy generated by a heat-pulse injected at a gi…
Many thermoelectrics like Bi exhibit Rashba spin-orbit surface bands for which topological insulator behavior consisting of ultrahigh mobilities and enhanced thermopower has been predicted. Bi nanowires realize surface-only electronic transport since they become bulk insulators when they undergo the bulk semimetal-semiconductor transition as a result of quantum confinement for diameters close to 50 nm. We studied 20-, 30-, 50- and 200-nm trigonal Bi wires. Shubnikov-de Haas magnetoresistance oscillations caused by surface electrons and bulklike holes enable the determination of their densities…
We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1-10nm . We use the modified valence force field method to compute the phononic dispersion, and extract the density of states, the transmission function, the sound velocity, the ballistic thermal conductance and boundary scattering-limited diffusive thermal conductivity. We find that the phononic dispersion and the ballistic thermal conductance are functions of the geometrical features of the structures, i.e. the transport orientation and confinement dimension. The phonon group veloci…
In this work we theoretically explore the effect of dimensionality on the thermoelectric power factor of InAs nanowires by coupling atomistic tight-binding calculations to the Linearized Boltzmann transport formalism. We consider nanowires with diameters from 40nm (bulk-like) down to 3nm (1D), which allows for the proper exploration of the power factor within a unified large-scale atomistic description across a large diameter range. We find that as the diameter of the nanowires is reduced below d < 10 nm, the Seebeck coefficient increases substantially, a consequence of strong subband quantiza…
Thermoelectric (TE) properties of a single nanowire (NW) are investigated in a microlab which allows the determination of the Seebeck coefficient S and the conductivity σ. A significiant influence of the magnetization of a 70 nm ferromagnetic Ni-NW on its power factor S^{2}σ is observed. We detected a strong magneto thermopower effect (MTP) of about 10% and an anisotropic magneto resistance (AMR) as a function of an external magnetic field B in the order of 1%. At T = 295 K and B = 0 T we determined the absolute value of S = - (19 \pm 2) μV/K. At zero field the figure of merit ZT \approx 0.02 …
Experimental observation of highly reduced thermal conductivity in surface-roughness dominated silicon nanowires have generated renewed interest in low-dimensional thermoelectric devices. Using a previous work where the scattering of phonons from a rough surface is mapped to scattering from randomly situated localized phonons in the bulk of a smooth nanowire, we consider the thermal current across a nanowire for various strengths of surface disorder. We use non-equilibrium Green's function techniques that allow us to evaluate the thermal current beyond the linear response regime, for arbitrary…
Individual highly pure single crystalline silver nanowires (Ag NWs) were investigated with regard to the electrical conductivity $σ$, the thermal conductivity $λ$ and the Seebeck coefficient $S$ as function of the temperature $T$ between $1.4\,\mathrm{K}$ and room temperature (RT). Transmission electron microscopy was performed subsequently to the thermoelectric characterization of the Ag NWs, so that their transport properties can be correlated with the structural data. The crystal structure, surface morphology and the rare occurrence of kinks and twinning were identified. The thermoelectric …
We describe nonlinear phonon-thermoelectric devices where charge current and electronic and phononic heat currents are coupled, driven by voltage and temperature biases, when phonon-assisted inelastic processes dominate the transport. Our thermoelectric transistors and rectifiers can be realized in a gate-tunable double quantum-dot system embedded in a nanowire which is realizable within current technology. The inelastic electron-phonon scattering processes are found to induce pronounced charge, heat, and cross rectification effects, as well as a thermal transistor effect that, remarkably, can…
Recent advances in the synthesis of inorganic and organic nanowires and nanotubes have provided both components for various functional devices and platforms for the study of low- dimensional transport phenomena. However, tremendous challenges have remained not only for the integration of these building blocks into functional devices, but also in the characterization of the fundamental transport properties in these nanoscale model systems. In particular, thermal and thermoelectric transport measurements can be considerably more complicated than electron transport measurements, especially for in…
Lead Selenide (PbSe) is an attractive `IV-VI' semiconductor material to design optical sensors, lasers and thermoelectric devices. Improved fabrication of PbSe nanowires (NWs) enables the utilization of low dimensional quantum effects. The effect of cross-section size (W) and channel orientation on the bandstructure of PbSe NWs is studied using an 18 band $sp^3d^5$ tight-binding theory. The bandgap increases almost with the inverse of the W for all the orientations indicating a weak symmetry dependence. [111] and [110] NWs show higher ballistic conductance for the conduction and valence band c…
We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW's we compute the ballistic electronic and thermal transport properties on equal footing, allowing us to make quantitative predictions for the thermoelectric properties, while for the atomic gold chains we evaluate microscopically the damping of the vibrations, due to the coupling of the chain atoms to the modes in the bulk contacts. Both approaches are based on a combination of density-functional theory, and nonequilibrium Green'…
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 have shown theoretically that a combination of cross-section modulation and acoustic mismatch in the core-shell Si/Ge nanowires can lead to a drastic reduction of the thermal conductivity. Our calculations, which utilized two different models - five-parameter Born-von Karman and six-parameter valence-force field - for the lattice vibrations, indicate that the room temperature thermal conductivity of Si/Ge cross-section modulated nanowires is almost three orders of magnitude lower than that of bulk Si. Thermal flux in the modulated nanowires is suppressed by an order of magnitude in comparis…
We present a review of the phonon thermal conductivity of segmented nanowires focusing on theoretical results for Si and Si/Ge structures with the constant and periodically modulated cross-sections. We describe the use of the face-centered cubic cell and Born-von Karman models of the lattice vibrations for calculating the phonon energy spectra in the segmented nanowires. Modification of the phonon spectrum in such nanostructures results in strong reduction of the phonon thermal conductivity and suppression of heat transfer due to a trapping of phonon modes in nanowire segments. Possible practi…
In this work, we employed non-equilibrium Green's function to investigate the electron transport properties in the nanowire with the presence of scatterings. The scattering mechanism is modelled by using the concept of Büttiker probe. The effect of electron scattering is analyzed under three conditions: absence of external field; with a bias voltage; and with a finite temperature difference. It is found weak and strong scatterings strength affect the electron transport in different ways. In the case of weak scattering strength, electron trapping increase the electron density, hereafter boost t…
We present a calculation of the lattice thermal conductivity of Si-Ge nanowires (NWs), based on solving the Boltzmann transport equation by the Monte Carlo method of sampling the phonon mean free paths. We augment the previous work with the full phonon dispersion and a partially diffuse momentum-dependent specularity model for boundary roughness scattering. We find that phonon flights are comprised of a mix of long free-flights over several μm interrupted by bursts of short flights, resulting in a heavy tailed distribution of flight lengths, typically encountered in Lévy walk dynamics. Consequ…
Significant progress has been made in recent studies of thermal and thermoelectric transport phenomena in nanostructures and low-dimensional systems. This article reviews several intriguing quantum and classical size effects on thermal and thermoelectric properties that have been predicted by theoretical calculations or observed in experiments. Attention is focused on the Casimir limit in phonon boundary scattering and the effect of phonon confinement on the lattice thermal conductivity of semiconductor nanowires (NWs) and nanomeshes; the effects of thickness, lateral size, and interface inter…
