Effects of Rattling Behavior of K and Cd Atoms along Different Directions in Anisotropic KCdAs on Lattice Thermal Transport and Thermoelectric Properties

We employ advanced first principles methodology,merging self-consistent phonon theory and the Boltzmann transport equation,to comprehensively explore the thermal transport and thermoelectric properties of KCdAs.Notably,the study accounts for the impact of quartic anharmonicity on phonon group velocities in the pursuit of lattice thermal conductivity and investigates 3ph and 4ph scattering processes on phonon lifetimes.Through various methodologies,including examining atomic vibrational modes and analyzing 3ph and 4ph scattering processes,the article unveils microphysical mechanisms contributing to the lowκL within KCdAs.Key features include significant anisotropy in Cd atoms,pronounced anharmonicity in K atoms,and relative vibrations in non-equivalent As atomic layers.Cd atoms,situated between As layers,exhibit rattling modes and strong lattice anharmonicity,contributing to the observed lowκL.Remarkably flat bands near the valence band maximum translate into high PF,aligning with ultralowκL for exceptional thermoelectric performance.Under optimal temperature and carrier concentration doping,outstanding ZT values are achieved:4.25(a(b)-axis,p-type,3×10^(19)cm^(−3),500 K),0.90(c-axis,p-type,5×10^(20)cm^(−3),700 K),1.61(a(b)-axis,n-type,2×10^(18)cm^(−3),700 K),and 3.06(c-axis,n-type,9×10^(17)cm^(−3),700 K).

Solvent transport dynamics and its effect on evolution of mechanical properties of nitrocellulose(NC)-based propellants under hot-air drying process

Appropriate drying process with optimized controlling of drying parameters plays a vital role in the improvement of the quality and performance of propellant products.However,few research on solvent transport dynamics within NC-based propellants was reported,and its effect on the evolution of mechanical properties was not interpreted yet.This study is conducted to gain a comprehensive understanding of hot-air drying for NC-based propellants and clarify the effect of temperature on solvent transport behavior and further the change of mechanical properties during drying.The drying kinetic curves show the drying time required is decreased but the steady solvent content is increased and the drying rate is obviously increased with the increase of hot-air temperatures,indicating hot-air temperatures have a significant effect on drying kinetics.A modified drying model was established,and results show it is more appropriate to describe solvent transport behavior within NC-based propellants.Moreover,two linear equations were established to exhibit the relationship between solvent content and its effect on the change of tensile properties,and the decrease of residual solvent content causes an obvious increase of tensile strength and tensile modulus of propellant products,indicating its mechanical properties can be partly improved by adjustment of residual solvent content.The outcomes can be used to clarify solvent transport mechanisms and optimize drying process parameters of double-based gun propellants.

Investigating Transport Properties of Environmentally Friendly Azeotropic Binary Blends Based on Evaporation in Auto-Cascade Refrigeration

The exploration of performance and prediction of environmentally friendly refrigerant physical properties represents a critical endeavor.Equilibriummolecular dynamics simulationswere employed to investigate the density and transport properties of propane and ethane at ultra-low temperatures under evaporative pressure conditions.The results of the density simulation of the evaporation conditions of the blends proved the validity of the simulation method.Under identical temperature and pressure conditions,increasing the proportion of R170 in the refrigerant blends leads to a density decrease while the temperature range in which the gas-liquid phase transition occurs is lower.The analysis of simulated results pertaining to viscosity,thermal conductivity,and self-diffusion coefficient reveals heightened deviation levels within the phase transition temperature zone.This increase in deviation attributed to intensified molecular activity.In terms of uncovering the physical mechanism of gas-liquid phase transition,the work illustrates the macroscopic phenomenon of the intensified existing disorder during phase transitions at the molecular level.Molecular dynamics simulations analyzing the thermophysical properties of refrigerant blends from a microscopic point of view can deepen the comprehension of the thermal optimization of refrigeration processes.

Effects of bias on spin-polarized transport properties in double magnetic tunnel junctions

Spin-polarized transport properties in Fe /insulator (Ⅰ) (semiconductor (S)) / Co / I (S) / Fe double junction systems are investigated theoretically, current density is asymmetry as function of the direction of applied bias, and evaluated using generalized formalism base on the non-equilibrium Green's function, which is implemented with calculation of real space Green's function in tight-binding model in linear response region.

Structural and mass transport properties of liquid ytterbium in the temperature range 1123 K–1473 K

We have studied the structural and atomic transport properties of liquid f-shell Yb in the temperature range 1123 K–1473 K. Pair interactions between atoms are derived using a local pseudopotential. The potential parameters are fitted to the phonon dispersion curve at room temperature. The local pseudopotential used in the present study is computationally more efficient with only three parameters, and it is found to be transferable to the liquid phase without changing the parameters.Since the various computed properties agree with reported theoretical and experimental findings, the adopted fitting scheme is justified. As a significant outcome of the study, we find that(i) the melting in Yb is governed by the Lindemann's law,(ii)the mass transport mechanism obeys the Arrhenius law,(iii) the role of the three-particle correlation function in deriving the velocity autocorrelation function is small,(iv) the mean-square atomic displacement is more sensitive to the choice of interaction potential than the other bulk properties, and(v) liquid Yb does not show liquid–liquid phase transition within the studied temperature range. Further, due to the good description of the structural and mass transport properties, we propose that Yb remains divalent at reduced density.

Monte Carlo simulation of in-plane spin-polarized transport in GaAs/GaAlAs quantum well in the three-subband approximation

We develop a Monte Carlo （MC） tool incorporated with the three-subband approximation model to investigate the in-plane spln-polarized transport in GaAs/GaAlAs quantum well. Using the tool, the effects of the electron occupation of higher subbands and the intersuhband scattering on the spin dephasing have been studied. Compared with the corresponding results of the simple one-snbband approximation model, the spin dephasing length is reduced four times under 0.125 kV/cm of driving electric field at 300K by the MC tool incorporated with the three-subband approximation model, indicating that the three-subbarld approximation model predicts significantly shorter spin dephasing length with temperature increasing. Our simulation results suggest that the effects of the electron occupation of higher subbands and the intersubband scattering on the spln-dependent transport of GaAs 2-dhuensional electron gas need to be considered when the driving electric field exceeds the moderate value and the lattice temperature is above 100K. The simulation by using the MC tool incorporated with the three-subband approximation model also indicates that, under a eertain driving electric field and lattice temperature, larger channel widths cause spins to be depolarized faster. Ranges of the three components of the spins are different for three different injected spin polarizations due to the anisotropy of spin-orbit interaction.

Electronic transport evolution across the successive structural transitions in Ni_(50-x)Fe_xTi_(50) shape memory alloys

TiNi-based shape memory alloys have been extensively investigated due to their significant applications,but a comprehensive understanding of the evolution of electronic structure and electrical transport in a system with martensitic transformations(MT) is still lacking.In this work,we focused on the electronic transport behavior of three phases in Ni_(50-x)Fe_xTi_(50)across the MT.A phase diagram of Ni_(50-x)Fe_xTi_(50) was established based on x-ray diffraction,calorimetric,magnetic,and electrical measurements.To reveal the driving force of MT,phonon softening was revealed using first-principles calculations.Notably,the transverse and longitudinal transport behavior changed significantly across the phase transition,which can be attributed to the reconstruction of electronic structures.This work promotes the understanding of phase transitions and demonstrates the sensitivity of electron transport to phase transition.

Electronic properties of 2D materials and their junctions

With an extensive range of distinctive features at nano meter-scale thicknesses,two-dimensional(2D)materials drawn the attention of the scientific community.Despite tremendous advancements in exploratory research on 2D materials,knowledge of 2D electrical transport and carrier dynamics still in its infancy.Thus,here we highlighted the electrical characteristics of 2D materials with electronic band structure,electronic transport,dielectric constant,carriers mobility.The atomic thinness of 2D materials makes substantially scaled field-effect transistors(FETs)with reduced short-channel effects conceivable,even though strong carrier mobility required for high performance,low-voltage device operations.We also discussed here about factors affecting 2D materials which easily enhanced the activity of those materials for various applications.Presently,Those 2D materials used in state-of-the-art electrical and optoelectronic devices because of the extensive nature of their electronic band structure.2D materials offer unprecedented freedom for the design of novel p-n junction device topologies in contrast to conventional bulk semiconductors.We also,describe the numerous 2D p-n junctions,such as homo junction and hetero junction including mixed dimensional junctions.Finally,we talked about the problems and potential for the future.

High Order IMEX Stochastic Galerkin Schemes for Linear Transport Equation with Random Inputs and Diffusive Scalings

In this paper,we consider the high order method for solving the linear transport equations under diffusive scaling and with random inputs.To tackle the randomness in the problem,the stochastic Galerkin method of the generalized polynomial chaos approach has been employed.Besides,the high order implicit-explicit scheme under the micro-macro decomposition framework and the discontinuous Galerkin method have been employed.We provide several numerical experiments to validate the accuracy and the stochastic asymptotic-preserving property.

Spin-filter effect and spin-polarized optoelectronic properties in annulene-based molecular spintronic devices

Using Fe, Co or Ni chains as electrodes, we designed several annulene-based molecular spintronic devices and investigated the quantum transport properties based on density functional theory and non-equilibrium Green＇s function method.Our results show that these devices have outstanding spin-filter capabilities and exhibit giant magnetoresistance effect,and that with Ni chains as electrodes, the device has the best transport properties. Furthermore, we investigated the spinpolarized optoelectronic properties of the device with Ni electrodes and found that the spin-polarized photocurrents can be directly generated by irradiating the device with infrared, visible or ultraviolet light. More importantly, if the magnetization directions of the two electrodes are antiparallel, the photocurrents with different spins are spatially separated, appearing at different electrodes. This phenomenon provides a new way to simultaneously generate two spin currents.

Ultrahigh thermoelectric properties of p‐type Bi_(x)Sb_(2−x)Te_(3) thin films with exceptional flexibility for wearable energy harvesting

Use of a flexible thermoelectric source is a feasible approach to realizing selfpowered wearable electronics and the Internet of Things.Inorganic thin films are promising candidates for fabricating flexible power supply,but obtaining highthermoelectric‐performance thin films remains a big challenge.In the present work,a p‐type Bi_(x)Sb_(2−x)Te_(3) thin film is designed with a high figure of merit of 1.11 at 393 K and exceptional flexibility(less than 5%increase in resistance after 1000 cycles of bending at a radius of∼5 mm).The favorable comprehensive performance of the Bi_(x)Sb_(2−x)Te_(3) flexible thin film is due to its excellent crystallinity,optimized carrier concentration,and low elastic modulus,which have been verified by experiments and theoretical calculations.Further,a flexible device is fabricated using the prepared p‐type Bi_(x)Sb_(2−x)Te_(3) and n‐type Ag_(2)Se thin films.Consequently,an outstanding power density of∼1028μWcm^(−2)is achieved at a temperature difference of 25 K.This work extends a novel concept to the fabrication of highperformance flexible thin films and devices for wearable energy harvesting.

Spin-Polarized Transport through a Quantum Dot Coupled to Ferromagnetic Leads and a Mesoscopic Ring

Using an equation of motion technique, we investigate the spin-polarized transport through a quantum dot coupled to ferromagnetic leads and a mesoseopie ring by the Anderson Hamiltonian. We analyze the transmission probability of this system in both the equilibrium and nonequilibrium cases, and our results reveal that the transport properties show some noticeable characteristics depending upon the spin-polarized strength p, the magnetic flux Ф and the number of lattice sites NR in the mesoseopic ring. These effects might have some potential applications in spintronics.

Influence of spin–orbit coupling on spin-polarized electronic transport in magnetic semiconductor nanowires with nanosized sharp domain walls

Influence of spin–orbit coupling on spin-polarized electronic transport in magnetic semiconductor nanowires with nanosized sharp domain walls is investigated theoretically.It is shown that the Rashba spin–orbit coupling can enhance significantly the spin-flip scattering of charge carriers from a nanosized sharp domain wall whose extension is much smaller than the carrier＇s Fermi wavelength.When there are more than one domain wall presented in a magnetic semiconductor nanowire,not only the spin-flip scattering of charge carriers from the domain walls but the quantum interference of charge carriers in the intermediate domain regions between neighboring domain walls may play important roles on spin-polarized electronic transport,and in such cases the influences of the Rashba spin–orbit coupling will depend sensitively both on the domain walls＇ width and the domain walls＇ separation.

Theoretical Study on Electronic Transport Properties of Oligothiophene Molecular Devices

Based on the first-principles computational method and the elastic scattering Green＇s function theory, we have investigated the electronic transport properties of different oligothiophene molecular junctions theoretically. The numerical results show that the difference of geometric symmetries of the oligothiophene molecules leads to the difference of the contact configurations between the molecule and the electrodes, which results in the difference of the coupling parameters between the molecules and electrodes as well as the delocalization properties of the molecular orbitals. Hence, the series of oligothiophene molecular junctions display unusual conductive properties on the length dependence.

Influence of Al Composition on Transport Properties of Two-Dimensional Electron Gas in Al_xGa_(1-x)N/GaN Heterostructures

Magnetotransport properties of two-dimensional electron gases （2DEG） in AlxGa1-x N/GaN heterostructures with different Al compositions are investigated by magnetotransport measurements at low temperatures and in high magnetic fields. It is found that heterostructures with a lower Al composition in the barrier have lower 2DEG concentration and higher 2DEG mobility.

Abnormal electric transport property and magnetoresistance stability of La-Sr-K-Mn-O system

The perovskite samples La1-x（Sr1-yKy）xMnO3 （y = 0.0, 0.2, 04, 0.6, 0.8） were prepared by the solid-state reaction method with comparatively low sintering tem- perature and with comparatively short sintering time, and the electric transport property and temperature stability of MR of this system were studied. The p-T curves show the abnormal phenomenon that with the increase of K doping amount, resistivity increases, and the insulator-metal transition temperature decreases, which is because the influence of the occupation disorder degree of A-site ions σ2 on the electric transport property of perovskite manga- nites is larger than that of the radius of A-site ions （rA）. In the temperature range below 225 K, MR increases contin- uously with the decrease of temperature, which is the characteristic of low-field magnetoresistance; in the com- paratively wide temperature range near 250 K, the MR- T curves of all the samples are comparatively fiat, and the value of MR almost does not change with temperature, which shows the temperature stability of magnetoresis- tance, and can be explained by the competition between the low-field magnetoresistance induced by spin-dependent tunneling of surface phase and the intrinsic magnetoresis- tance of grain phase. The magnetoresistance value of the sample with y = 0.8 keeps at （7.92 ±0.36） % in the very wide temperature range of 225-275 K, and this is a goodreference for the preparation of this kind of sample with practical application value in the future.

Electric transport properties and temperature stability of magnetoresistance of composite system between La_(8/9)Sr_(1/45)Na_(4/45)MnO_3 and Sb_2O_3

The samples ofLa8/9Sr1/45Na4/45MnO3 （LSNMO）/x/2（Sb2O3） were prepared by the solid-state reaction method. The electric transport properties and the temperature stabil-ity of magnetoresistance （MR） of the samples were studied through the measurements of X-ray diffraction patterns, resistivity-temperature （ρ-T） curves, mass magnetization-temperature （σ-T） curves, and magnetoresistance-temper-ature （MR-T） curves. The results indicate that the p-Tcurves of the original material LSNMO show two peaks, and the phenomenon of two peaks of ρ-T curves disappears for the composite samples, which can be explained by a competition between surface-phase resistivity induced by boundary-dependent scattering and body-phase resistivity induced by paramagnetism-ferromagnetism transition. For all the sam-ples in the low temperature range, MR increases continu-ously with the decrease of temperature, which shows a characteristic of low-field magnetoresistance. However, MR basically keeps the same in the high temperature range. The paramagnetism-ferromagnetism transition is observed in the high temperature range due to a composite between perov-skite manganite and insulator, which can enhance the tem-perature of MR appearance in the high temperature range and make it to appear near room temperature. For the sample with x = 0.12, MR remains constant at the value of 7.5 % in the temperature range of 300-260 K, which achieves a tem-perature stability of MR near room temperature. In addition,for the sample with x = 0.16, MR is above 6.8 % in the high temperature range of 318-252 K （△T = 66 K）. MR almost remains constant in this temperature range, which favors the practical application of MR.

Determination of the transport properties in 4H-SiC wafers by Raman scattering measurement

The free carrier density and mobility in n-type 4H-SiC substrates and epilayers were determined by accurately analysing the frequency shift and the full-shape of the longitudinal optic phono-plasmon coupled （LOPC） modes, and compared with those determined by Hall-effect measurement and that provided by the vendors. The transport properties of thick and thin 4H-SiC epilayers grown in both vertical and horizontal reactors were also studied. The free carrier density ranges between 2× 10^18 cm^-3 and 8× 10^18 cm^-3with a carrier mobility of 30-55 cm2/（V.s） for ntype 4H-SiC substrates and 1× 10^16 -3× 10^16 cm^-3 with mobility of 290-490 cm2/（V.s） for both thick and thin 4H-SiC epilayers grown in a horizontal reactor, while thick 4H-SiC epilayers grown in vertical reactor have a slightly higher carrier concentration of around 8.1×10^16 cm^-3 with mobility of 380 cm2/（V.s）. It was shown that Raman spectroscopy is a potential technique for determining the transport properties of 4H-SiC wafers with the advantage of being able to probe very small volumes and also being non-destructive. This is especially useful for future mass production of 4H-SiC epi-wafers.

Transport Properties of LCMO Granular Films Deposited by the Pulsed Electron Deposition Technique

By finely controlling the deposition parameters in the pulsed electron deposition process, granular La 2/3 Ca 1/3 MnO 3 （LCMO） film was grown on silicon substrates. The substrate temperature, ambient pressure in the deposition chamber and acceleration potential for the electron beam were all found to affect the grain size of the film, resulting in different morphologies of the samples. Transport properties of the obtained granular films, especially the magnetoresistance （MR）, were studied. Prominent low-field MR was observed in all samples, indicating the forming of grain boundaries in the sample. The low-field MR show great sensitive to the morphology evolution, which reaches the highest value of about 40% for the sample with the grain size of about 250 nm. More interestingly, positive-MR （p-MR） was also detected above 300 K when low magnetic field applying, whereas it disappeared with higher magnetic field applied up to 1.5 and 2 Tesla. Instead of the spin- polarized tunneling process being commonly regarded as a responsible reason, lattice mismatch between LCMO film and silicon substrate appears to be the origin of the p-MR

Electronic Transport Properties of Spin-Crossover Magnet Fe（Ⅱ）-N4S2 Complexes

Spin-crossover （SCO） magnets can act as one of the most possible building blocks in molec- ular spintronics due to their magnetic bistability between the high-spin （HS） and low-spin （LS） states. Here, the electronic structures and transport properties through SCO magnet Fe（II）-N4S2 complexes sandwiched between gold electrodes are explored by performing exten- sive density functional theory calculations combined with non-equilibrium Green＇s function formalism. The optimized Fe-N and Fe-S distances and predicted magnetic moment of the SCO magnet Fe（II）-N4S2 complexes agree well with the experimental results. The reversed spin transition between the HS and LS states can be realized by visible light irradiation according to the estimated SCO energy barriers. Based on the obtained transport results, we observe nearly perfect spin-filtering effect in this SCO magnet Fe（II）-N4S2 junction with the HS state, and the corresponding current under small bias voltage is mainly contributed by the spin-down electrons, which is obviously larger than that of the LS case. Clearly, these theoretical findings suggest that SCO magnet Fe（II）-N4S2 complexes hold potential applications in molecular spintronies.