Thermal Transport In Semiconductors Research Articles

Lattice Dynamics and Thermal Transport in Semiconductors with Anti-Bonding Valence Bands.

Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in thermal transport is achieving ultralow lattice thermal conductivity. In this study, we use the anti-bonding character of the highest-occupied valence band as an efficient descriptor for discovering new materials with an ultralow thermal conductivity. We first examined the relationship between anti-bonding valence bands (ABVBs) and low lattice thermal conductivity in model systems PbTe and CsPbBr3. Then, we conducted a high-throughput search in the Materials Project database and identified over 600 experimentally stable binary semiconductors with an anti-bonding character in their valence bands. From our candidate list, we conducted a comprehensive analysis of the chemical bonds and the thermal transport in the XS family, where X = K, Rb, and Cs are alkaline metals. These materials all exhibit ultralow thermal conductivities less than 1 W/(m K) at room temperature despite simple structures. We attributed the ultralow thermal conductivity to the weakened bonds and increased phonon anharmonicity due to their ABVBs. Our results provide chemical intuitions to understand lattice dynamics in crystals and open up a convenient venue toward searching for materials with an intrinsically low lattice thermal conductivity.

Thermal transport in semiconductors studied by Monte Carlo simulations combined with the Green-Kubo formalism

In this paper, we demonstrate that it is possible to combine two computational approaches, usually used in very different contexts, namely, the Green-Kubo formalism and statistical approaches, to solve the Boltzmann transport equation to calculate the thermal conductivity of semiconductors. In this framework, first the phonon transport is solved by the Monte Carlo method according to the Debye-Callaway or Holland formalisms, then the flux autocorrelation is calculated. This new approach has been implemented to calculate the properties of Si, Ge, GaN, and C (diamond) in an extended temperature range, from 50 to 600 K. The simulation results are compared with those given by experimentation, with very good agreement.

External electric field driving the ultra-low thermal conductivity of silicene.

The manipulation of thermal transport is in increasing demand as heat transfer plays a critical role in a wide range of practical applications, such as efficient heat dissipation in nanoelectronics and heat conduction hindering in solid-state thermoelectrics. It is well established that the thermal transport in semiconductors and insulators (phonons) can be effectively modulated by structure engineering or materials processing. However, almost all the existing approaches involve altering the original atomic structure of materials, which would be hindered due to either irreversible structure change or limited tunability of thermal conductivity. Motivated by the inherent relationship between phonon behavior and interatomic electrostatic interaction, we comprehensively investigate the effect of external electric field, a widely used gating technique in modern electronics, on the lattice thermal conductivity (κ). Taking two-dimensional silicon (silicene) as a model, we demonstrate that by applying an electric field (Ez = 0.5 V Å-1) the κ of silicene can be reduced to a record low value of 0.091 W m-1 K-1, which is more than two orders of magnitude lower than that without an electric field (19.21 W m-1 K-1) and is even comparable to that of the best thermal insulation materials. Fundamental insights are gained from observing the electronic structures. With an electric field applied, due to the screened potential resulting from the redistributed charge density, the interactions between silicon atoms are renormalized, leading to phonon renormalization and the modulation of phonon anharmonicity through electron-phonon coupling. Our study paves the way for robustly tuning phonon transport in materials without altering the atomic structure, and would have significant impact on emerging applications, such as thermal management, nanoelectronics and thermoelectrics.

A Fast Hybrid Fourier–Boltzmann Transport Equation Solver for Nongray Phonon Transport

Nongray phonon transport solvers based on the Boltzmann transport equation (BTE) are being increasingly employed to simulate submicron thermal transport in semiconductors and dielectrics. Typical sequential solution schemes encounter numerical difficulties because of the large spread in scattering rates. For frequency bands with very low Knudsen numbers, strong coupling between other BTE bands result in slow convergence of sequential solution procedures. This is due to the explicit treatment of the scattering kernel. In this paper, we present a hybrid BTE-Fourier model which addresses this issue. By establishing a phonon group cutoff Knc, phonon bands with low Knudsen numbers are solved using a modified Fourier equation which includes a scattering term as well as corrections to account for boundary temperature slip. Phonon bands with high Knudsen numbers are solved using the BTE. A low-memory iterative solution procedure employing a block-coupled solution of the modified Fourier equations and a sequential solution of BTEs is developed. The hybrid solver is shown to produce solutions well within 1% of an all-BTE solver (using Knc = 0.1), but with far less computational effort. Speedup factors between 2 and 200 are obtained for a range of steady-state heat transfer problems. The hybrid solver enables efficient and accurate simulation of thermal transport in semiconductors and dielectrics across the range of length scales from submicron to the macroscale.

Intrinsic lattice thermal conductivity of semiconductors from first principles

We present an ab initio theoretical approach to accurately describe phonon thermal transport in semiconductors and insulators free of adjustable parameters. This technique combines a Boltzmann formalism with density functional calculations of harmonic and anharmonic interatomic force constants. Without any fitting parameters, we obtain excellent agreement (<5% difference at room temperature) between the calculated and measured intrinsic lattice thermal conductivities of silicon and germanium. As such, this method may provide predictive theoretical guidance to experimental thermal transport studies of bulk and nanomaterials as well as facilitating the design of new materials.

Electron–Phonon Interaction Model and Prediction of Thermal Energy Transport in SOI Transistor

An electron–phonon interaction model is proposed and applied to thermal transport in semiconductors at micro/nanoscales. The high electron energy induced by the electric field in a transistor is transferred to the phonon system through electron–phonon interaction in the high field region of the transistor. Due to this fact, a hot spot occurs, which is much smaller than the phonon mean free path in the Si-layer. The full phonon dispersion model based on the Boltzmann transport equation (BTE) with the relaxation time approximation is applied for the interactions among different phonon branches and different phonon frequencies. The Joule heating by the electron–phonon scattering is modeled through the intervalley and intravalley processes for silicon by introducing average electron energy. The simulation results are compared with those obtained by the full phonon dispersion model which treats the electron–phonon scattering as a volumetric heat source. The comparison shows that the peak temperature in the hot spot region is considerably higher and more localized than the previous results. The thermal characteristics of each phonon mode are useful to explain the above phenomena. The optical mode phonons of negligible group velocity obtain the highest energy density from electrons, and resides in the hot spot region without any contribution to heat transport, which results in a higher temperature in that region. Since the acoustic phonons with low group velocity show the higher energy density after electron–phonon scattering, they induce more localized heating near the hot spot region. The ballistic features are strongly observed when phonon–phonon scattering rates are lower than 4 × 1010 s−1.

Electron–Phonon Interaction Model and Prediction of Thermal Energy Transport in SOI Transistor

An electron-phonon interaction model is proposed and applied to thermal transport in semiconductors at micro/nanoscales. The high electron energy induced by the electric field in a transistor is transferred to the phonon system through electron-phonon interaction in the high field region of the transistor. Due to this fact, a hot spot occurs, which is much smaller than the phonon mean free path in the Si-layer. The full phonon dispersion model based on the Boltzmann transport equation (BTE) with the relaxation time approximation is applied for the interactions among different phonon branches and different phonon frequencies. The Joule heating by the electron-phonon scattering is modeled through the intervalley and intravalley processes for silicon by introducing average electron energy. The simulation results are compared with those obtained by the full phonon dispersion model which treats the electron-phonon scattering as a volumetric heat source. The comparison shows that the peak temperature in the hot spot region is considerably higher and more localized than the previous results. The thermal characteristics of each phonon mode are useful to explain the above phenomena. The optical mode phonons of negligible group velocity obtain the highest energy density from electrons, and resides in the hot spot region without any contribution to heat transport, which results in a higher temperature in that region. Since the acoustic phonons with low group velocity show the higher energy density after electron-phonon scattering, they induce more localized heating near the hot spot region. The ballistic features are strongly observed when phonon-phonon scattering rates are lower than 4 x 10(10) S(-1).

Thermal Transport in Nanostructured Solid-State Cooling Devices

Low-dimensional nanostructured materials are promising candidates for high efficiency solid-state cooling devices based on the Peltier effect. Thermal transport in these low-dimensional materials is a key factor for device performance since the thermoelectric figure of merit is inversely proportional to thermal conductivity. Therefore, understanding thermal transport in nanostructured materials is crucial for engineering high performance devices. Thermal transport in semiconductors is dominated by lattice vibrations called phonons, and phonon transport is often markedly different in nanostructures than it is in bulk materials for a number of reasons. First, as the size of a structure decreases, its surface area to volume ratio increases, thereby increasing the importance of boundaries and interfaces. Additionally, at the nanoscale the characteristic length of the structure approaches the phonon wavelength, and other interesting phenomena such as dispersion relation modification and quantum confinement may arise and further alter the thermal transport. In this paper we discuss phonon transport in semiconductor superlattices and nanowires with regards to applications in solid-state cooling devices. Systematic studies on periodic multilayers called superlattices disclose the relative importance of acoustic impedance mismatch, alloy scattering, and crystalline imperfections at the interfaces. Thermal conductivity measurements of mono-crystalline silicon nanowires of different diameters reveal the strong effects of phonon-boundary scattering. Experimental results for Si/SiGe superlattice nanowires indicate that different phonon scattering mechanisms may disrupt phonon transport at different frequencies. These experimental studies provide insight regarding the dominant mechanisms for phonon transport in nanostructures. Finally, we also briefly discuss Peltier coolers made from nanostructured materials that have shown promising cooling performance.

I n s i t u investigation of transport in semiconductors: A contactless approach

We present a spatially resolved contactless method for the study of electronic and thermal transport in semiconductors. The technique employs the deflection of a probe beam propagating through the material to measure thermal and electronic diffusivities, carrier lifetime, and surface recombination. This deflection results from both the thermally and electronically induced changes in the local index of refraction of the semiconductor.

Thermo-electrical engineering

The engineer's interest in thermo-electric phenomena has in the past been mainly confined to devices, based on the Seebeck effect, for the measurement of temperature and r.f. power and radiation by means of thermocouples or thermopiles constructed from metals. Even with the best combination of metals available the use of the Seebeck effect for generation is barely feasible, and the use of the Peltier effect for refrigeration is quite impracticable.The success of germanium and silicon in the production of transistors and junction rectifiers has encouraged the study of the mechanism of electrical and thermal transport in semiconductors. Thus, it has been possible to select potentially efficient thermo-electric alloys and compounds from the vast range of semiconductors available.In the case of bismuth telluride a high figure-of-merit material has been obtained which makes refrigeration of small volumes a practical proposition. A generator efficiency approaching 5% is possible with bismuth telluride in the case where the ideal efficiency would not exceed 25% with temperature limits of 300–400° K.Many people1 elsewhere have recorded the search for thermo-electric materials and the optimization of their thermo-electric properties. The object here is to explain simply the basic principles of generators and cooling units in a quantitative manner. The salient features which emerge indicate the potentialities of bismuth telluride for the generation of power and heat pumping, in particular refrigeration of small volumes and local cooling.The paper is based on work carried out by the author on the engineering applications of bismuth telluride.