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Alloying Ga2O3 with Al2O3 yields diverse structural phases with distinctive optoelectronic properties, making them promising candidates for ultrawide bandgap semiconductors in next-generation power electronics. Yet, there is a lack of sound knowledge of the carrier dynamics in the (AlxGa1−x)2O3 alloys due to their structural complexity. Herein, we focus on the ordered β-(AlxGa1−x)2O3 alloys, predict their carrier mobility, and determine the intrinsic electron mobility limit based on solving linearized Boltzmann transport equations from first principles. The predicted electron mobility for ordered β-(Al0.25Ga0.75)2O3 and β-(Al0.5Ga0.5)2O3 alloys at 300 K, respectively, is 103.6 and 80.60 cm2/V s, demonstrating excellent agreement with literature experiments. Such low electron mobility is limited by the intrinsically strong polar optical phonon (POP) scattering process. As the Al content further increases, the alloy's electron mobility further reduces mainly due to the enlarged Pauling ionicity, Fröhlich coupling constant, and POP scattering. This work provides physical insight into the carrier dynamics in ordered β-(AlxGa1−x)2O3 alloys and seeks to improve the electron mobility for potential applications in high-power electronics.

Intermetallic clathrates, one class of guest-host systems with perfectly crystalline structures, hold great potential to be the “phonon glass – electron crystal” thermoelectric materials. Previous studies focus on revealing the atomistic origins of blocked phononic transport, yet little attention is drawn to the enhanced electronic transport. In this work, we investigate the binary type-I M8Si46 (M = Sr, Ba, Tl, and Pb) clathrates and unravel how rattlers concurrently block phononic transport and enhance electronic transport from first-principles. By comparing the empty and filled clathrates, the lattice thermal conductivity is greatly reduced by a factor of 21 due to the decrease in phonon relaxation time for propagative phonons over 0–6 THz by 1.5 orders of magnitude. On the other hand, rattlers bridge charge gaps among cages by donating electrons and thus drastically increase electrical conductivity. The concurrent realization of blocked phononic transport and enhanced electronic transport boosts the figure-of-merit (ZT) of empty clathrate by 4 orders of magnitude. Furthermore, by manipulating metallic rattlers and n-type doping, the power factor is markedly improved and ZT can reach 0.55 at 800 K. These results provide a quantitative description of the guest-host interaction and coupling dynamics from first-principles. The proposed strategy of manipulating ratting atoms and in-situ doping offers important guidance to engineer clathrates with high thermoelectric performance.

Heat flow control plays a significant role in thermal management and energy conversion processes. Recently, two dimensional (2D) materials with unique anisotropic thermal properties are attracting a lot of attention, as promising building blocks for molding the heat flow. Originated from its crystal structure, in most if not all the 2D materials, the thermal conductivity along the Z direction (kz) is much lower than x-y plane thermal conductivity (kxy). In this work, we demonstrate that 2D nanoplates of vertically grown molybdenum disulfide (VG MoS2) can have anomalous thermal anisotropy, in which kxy (about 0.83 W/m K at 300 K) is ∼1 order of magnitude lower than kz (about 9.2 W/m K at 300 K). Lattice dynamics analysis reveals that this anomalous thermal anisotropy can be attributed to the anisotropic phonon dispersion relations and the anisotropic phonon group velocities along different directions. The low kxy can be attributed to the weak phonon coupling near the x-y plane interfaces. It is expected th...

We observe directly the lattice vibration and its multifold effect on electron transport in zigzag graphene nanoribbons in simulation by utilizing an efficient combined method. The results show that the electron transport fluctuates greatly due to the incessant lattice vibration of the nanoribbons. More interestingly, the lattice vibration behaves like a double-edged sword that it boosts the conductance of symmetric zigzag nanoribbons (containing an even number of zigzag chains along the width direction) while weakens the conductance of asymmetric nanoribbons. As a result, the reported large disparity between the conductances of the two kinds of nanoribbons at 0 K is in fact much smaller at room temperature (300 K). We also find that the spin filter effect that exists in perfect two-dimensional symmetric zigzag graphene nanoribbons is destroyed to some extent by lattice vibrations. Since lattice vibrations or phonons are usually inevitable in experiments, the research is very meaningful for revealing the ...

In the present study, we experimentally demonstrate the spectrally coherent and diffuse thermal emission by exciting magnetic polaritons in SiC metasurfaces fabricated by the focused ion beam technique. Spectral emittance characterized by using an infrared microscope coupled to a Fourier transform spectrometer clearly shows a wavelength-selective emission peak as high as 0.8. Numerical simulations including emittance spectra and contour plot of electromagnetic field distribution were carried out to verify and understand the underlying mechanism of magnetic polaritons. The metasurfaces were further shown to be direction and polarization independent. The results would facilitate metasurfaces for applications like radiative thermal management and infrared sensing.

The macroscopic thermal transport is fundamentally determined by the intrinsic interactions among microscopic electrons and phonons. In conventional insulators and semiconductors, phonons dominate the thermal transport, and the contribution of electron-phonon interaction (EPI) is negligible. However, in polar semiconductors, the Frohlich electron-phonon coupling is strong and its influence on phononic thermal transport is of great significance. In this work, the effect of EPI on phonon dispersion and lattice thermal conductivity of wurtzite gallium nitride (GaN) is comprehensively investigated from the atomistic level by performing first-principles calculations. Due to the existence of relatively large electronegativity difference between Ga and N atoms, the Frohlich coupling in wurtzite GaN is remarkably strong. Consequently, the lattice thermal conductivity of natural wurtzite GaN at room temperature is reduced by ∼24%–34% when including EPI, and the resulted thermal conductivity value is in better agre...

Piezoelectricity has proved itself a promising mechanism for energy conversion and signal sensing by taking advantage of its ability to convert mechanical energy into electricity. Here, we demonstrate that the piezoelectricity in free-standing non-centrosymmetric nanowires can also be triggered directly by heat to produce electricity. The feasibility of the idea is first analyzed by the dynamic theory of crystal lattices and then confirmed by molecular dynamics simulations. The most salient point is that the heat-induced voltage drop across the cross section of the free-standing nanowires alternates periodically with the vibration of the nanowire. Moreover, the electric potential induced by heat here (as large as 0.34 V) is proved to be comparable with the previously reported potentials induced by mechanical energy, and the maximum value can be tuned by controlling the size of the nanowire and the applied heat.

The dielectric functions of atomically thin graphene, silicene, and arsenene have been investigated as a function of temperature. With zero energy gap, more carriers in graphene and silicene are thermally excited as temperature increases and intraband transition strengthens, resulting in the strengthened absorption peak. Yet with large energy gap, interband transition dominates optical absorption of arsenene but it reduces as lattice vibration enhances, inducing the redshift and decreased absorption peak. To validate the theoretical method, the calculated optical constants of isolated graphene are compared with ellipsometry results and demonstrate good agreement.

In this letter, we study the near-field radiative heat transfer between two metamaterial substrates coated with silicon carbide (SiC) thin films. It is known that metamaterials can enhance the near-field heat transfer over ordinary materials due to excitation of magnetic plasmons associated with s polarization, while strong surface phonon polariton exists for this http URL careful tuning of the optical properties of metamaterial it is possible to excite electrical and magnetic resonance for the metamaterial and surface phonon polaritons for SiC at different spectral regions, resulting in the enhanced heat transfer. The effect of the SiC film thickness at different vacuum gaps is investigated. Results obtained from this study will be beneficial for application of thin film coatings for energy harvesting.

In the quest for the origin of the different thermal rectifying behavior of two graded nanowires, we reveal the important role that standing waves play in the thermal transport properties of such graded structures. Evidence for the existence of standing waves is given from two angles, and one possible scenario of the origin of the standing wave is presented. The key point is that the formation of the standing wave, which greatly hinders the propagation of phonon waves, occurs only when the narrow end of the nanowire is at a higher temperature than the wide end, making the heat current flow preferably from the wide end to the narrow end.

We numerically demonstrate a switchable metamaterial absorber/emitter by thermally turning on or off the excitation of magnetic resonance upon the phase transition of vanadium dioxide (VO2). Perfect absorption peak exists around the wavelength of 5 μm when the excitation of magnetic resonance is supported with the insulating VO2 spacer layer. The wavelength-selective absorption is switched off when the magnetic resonance is disabled with metallic VO2 that shorts the top and bottom metallic structures. The resonance wavelength can be tuned with different geometry, and the switchable metamaterial exhibits diffuse behaviors at oblique angles. The results would facilitate the design of switchable metamaterials for active control in energy and sensing applications.

To analyze the thermal transport properties in core-shell nanowires, we calculate systematically the distributions of heat flux in InAs/GaAs and GaAs/InAs core-shell nanowires by using nonequilibrium molecular dynamics simulations. The results show that for InAs/GaAs core-shell nanowires, the heat current tends to transport in the shell, while for GaAs/InAs core-shell nanowires the heat current tends to transport through the core. Moreover, a simple equation is presented to describe the relationship of the thermal conductance among the core, the tubular shell, and core-shell nanowire. It is suggested that the core-shell nanowires can be served as heat cable.

The capability of manipulating heat flow has promising applications in thermal management and thermal circuits. In this Letter, we report strong thermal rectification effect based on the near-field thermal radiation between silicon dioxide (SiO2) and a phase transition material, vanadium dioxide (VO2), separated by nanometer vacuum gaps under the framework of fluctuational electrodynamics. Strong coupling of surface phonon polaritons between SiO2 and insulating VO2 leads to enhanced near-field radiative transfer, which on the other hand is suppressed when VO2 becomes metallic, resulting in thermal rectification. The rectification factor is close to 1 when vacuum gap is at 1 μm and it increases to almost 2 at sub-20-nm gaps when emitter and receiver temperatures are set to 400 and 300 K, respectively. Replacing bulk SiO2 with a thin film of several nanometers, rectification factor of 3 can be achieved when the vacuum gap is around 100 nm.

A microfluidic channel with a constriction produced poor mixing conditions under periodic electro-osmotic flow. However, the mixing performance may be enhanced significantly by altering other parameters. Numerical simulations are used to investigate the effect of the direct current electric field (EDC), phase difference (ϕ), and length of constriction (L). A mathematical model, based on the structural features of the Lagrange function rather than its application, is proposed to establish a relationship between the mixing performance and these three parameters. The feasibility analysis has been carried out, and the results are verified by the data from simulation and experiment.

Si-based tunneling field-effect transistors (TFETs) with elevated Ge source were fabricated on Si(110) substrate. The in situ B-doped Ge (Ge:B) source grown on Si(110) has a substitutional B concentration up to 7.8×1020 cm−3, that is more than one order of magnitude higher than that in Ge grown on Si(100) under the same growth conditions. Ge:B epitaxy on (110) and (100) Si is discussed. The TFET with elevated Ge source formed on Si(110) has a subthreshold swing of 85 mV/decade, which is a substantial improvement over that of the control TFET formed on Si(100). This is attributed to the high B doping concentration in the Ge:B(110) source as well as the band gap narrowing effect.

The effects of the channel thickness on the parameters used for subgap density of states (DOS) modeling for self-assembled oxide semiconductor based electric-double-layer (EDL) thin film transistors (TFTs) with high specific gate capacitance (>1 μF/cm2) were investigated. For indium-tin-oxide-based EDL TFTs, the channel current is affected by the channel thickness. The subgap DOS model with different parameters for different channel thicknesses, together with equations based on device physics, can explain such channel thickness dependence. Our study might lead to a better understanding of inorganic semiconductor EDL TFTs for improved device control.