Search Results (1,422)

Under normal conditions, the novel zinc blende beryllium oxide (zb BeO) exhibits in a metastable crystalline phase, which is less stable than its wurtzite counterpart. Ultrathin zb BeO epifilms have recently gained significant interest to create a wide range of advanced high-resolution, high-frequency, flexible, transparent, nano-electronic and nanophotonic modules. BeO-based ultraviolet photodetectors and biosensors are playing important roles in providing safety and efficiency to nuclear reactors for their optimum operations. In thermal management, BeO epifilms have also been used for many high-tech devices including medical equipment. Phonon characteristics of zb BeO at ambient and high-pressure P ≠ 0 GPa are required in the development of electronics that demand enhanced heat dissipation for improving heat sink performance to lower the operating temperature. Here, we have reported methodical simulations to comprehend P-dependent structural, phonon and thermodynamical properties by using a realistic rigid-ion model (RIM). Unlike zb ZnO, the study of the Grüneisen parameter γ(T) and thermal expansion coefficient α(T) in zb BeO has revealed atypical behavior. Possible reasons for such peculiar trends are attributed to the combined effect of the short bond length and strong localization of electron charge close to the small core size Be atom in BeO. Results of RIM calculations are compared/contrasted against the limited experimental and first-principle data. Full article

In this work, line defects in two-dimensional dodecagonal quasicrystals are investigated. Using the ten-dimensional framework of the integral formalism of two-dimensional quasicrystals, the closed-form solutions for the displacement fields and stress functions of line defects, which are dislocations and line forces, in two-dimensional dodecagonal quasicrystals of Laue class 18 are derived. In dodecagonal quasicrystals, the phonon and phason fields are decoupled. The three phonon displacement components, two phason displacement components, three phonon stress functions and two phason stress functions of a straight dislocation and a line force are computed for a two-dimensional dodecagonal quasicrystals of Laue class 18. The self-energies of a straight dislocation and a line force are given. Moreover, the two-dimensional Green tensor is derived for two-dimensional dodecagonal quasicrystals of Laue class 18 within the framework of the integral formalism. Full article

Potassium bromide (KBr) thin films were deposited by resistive thermal evaporation at substrate temperatures ranging from 50 °C to 250 °C to systematically elucidate the temperature-dependent evolution of their physical properties. Structural, morphological, and optical characteristics were examined by X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), and Fourier transform infrared spectroscopy (FTIR). The results reveal a complex, non-monotonic response to temperature rather than a simple linear trend. As the substrate temperature increases, growth evolves from a mixed polycrystalline texture to a pronounced (200) preferred orientation. Morphological analysis shows that the film surface is smoothest at 150 °C, while the microstructure becomes densest at 200 °C. These structural variations directly modulate the optical constants: the refractive index attains its highest values in the 150–200 °C window, approaching that of bulk KBr. Cryogenic temperature (6 K) FTIR measurements further demonstrate that suppression of multi-phonon absorption markedly enhances the infrared transmittance of the films. Taken together, the data indicate that 150–200 °C constitutes an optimal process window for fabricating KBr films that combine superior crystallinity, low defect density, and high packing density. This study elucidates the temperature-driven structure–property coupling and offers valuable guidance for optimizing high-performance infrared and cryogenic optical components. Full article

Accurate evaluation of the thermal conductivity of UO₂ with defects is very significant for optimizing fuel performance and enhancing the safety design of reactors. We employed a method that combines the Boltzmann transport equation with DFT+U to calculate the thermal conductivity of UO₂ containing fission products and irradiation-induced point defects. Our investigation reveals that the thermal conductivity of UO₂ is influenced by defect concentration, defect type, and temperature. Fission products and irradiation defects result in a decrease in thermal conductivity, but they have markedly different impacts on phonon scattering mechanisms. Metal cations tend to scatter low-frequency phonons (less than 5.8 THz), while the fission gas xenon scatters both low-frequency and high-frequency phonons (greater than 5.8 THz), depending on its occupancy at lattice sites. Uranium vacancies scatter low-frequency phonons, while oxygen vacancies scatter high-frequency phonons. When uranium and oxygen vacancies coexist, they scatter phonons across the entire frequency spectrum, which further results in a significant reduction in the thermal conductivity of UO₂. Our calculated results align well with experimental data across a wide temperature range and provide fundamental insights into the heat transfer mechanisms in irradiated UO₂. These findings are essential for establishing a thermal conductivity database for UO₂ under various irradiation conditions and benefit the development of advanced high-performance UO₂ fuel. Full article

The ${\gamma }^{\prime }$-Fe₄N system has a high technological relevance due to its multiple applications in the field of surface treatment against wear and corrosion of iron in steel parts, as well as in the manufacturing of high-density magnetic recording devices, and so on. In the present work, we present a wide research of the structural, elastic, magnetic, vibrational, and thermophysical properties by means of the phonon analysis. For these purposes, we have compared theoretical and experimental results. The theoretical data were obtained by employing ab initio electronic structure calculations in the framework of density functional theory (DFT), and different experimental measurements, such as X-ray diffraction, magnetization measurements, and calorimetric techniques, were used to characterize the ${\gamma }^{\prime }$-Fe₄N system. The resulting comparison showed an excellent agreement between the theoretical and experimental data reported. Full article

Aluminum–hydrogen compounds have drawn considerable interest for applications in solid-state hydrogen storage. The structural, hydrogen storage, electronic, mechanical, phonon, and thermodynamic properties of XAl₂H₂ (X = Ca, Sr, Sc, Y) hydrides are investigated using density functional theory. These hydrides exhibit negative formation energies in the hexagonal phase, indicating their thermodynamic stability. The gravimetric hydrogen storage capacities of CaAl₂H₂, SrAl₂H₂, ScAl₂H₂, and YAl₂H₂ are calculated to be 1.41 wt%, 0.94 wt%, 1.34 wt%, and 0.93 wt%, respectively. Analysis of the electronic density of states reveals metallic characteristics. Furthermore, the calculated elastic constants satisfy the Born stability criteria, confirming their mechanical stability. Additionally, through phonon spectra analysis, dynamical stability is verified for CaAl₂H₂ and SrAl₂H₂ but not for ScAl₂H₂ and YAl₂H₂. Finally, we present temperature-dependent thermodynamic properties. This research reveals that XAl₂H₂ (X = Ca, Sr, Sc, Y) materials represent promising candidates for solid-state hydrogen storage, providing a theoretical foundation for further studies on XAl₂H₂ systems. Full article

Inelastic electron tunneling spectroscopy (IETS) has emerged as a powerful vibrational spectroscopy technique for molecular electronic junctions, providing unique insights into molecular vibrations and electron–phonon coupling at the nanoscale. In this review, we present a comprehensive overview of IETS in molecular junctions, tracing its development from foundational principles to the latest advances. We begin with the theoretical background, detailing the mechanisms by which inelastic tunneling processes generate vibrational fingerprints of molecules, and highlighting how IETS complements optical spectroscopies by accessing electrically driven vibrational excitations. We then discuss recent progress in experimental techniques and device architectures that have broadened the applicability of IETS. Central focus is given to emerging applications of IETS over the last decade: molecular sensing (identification of chemical bonds and conformational changes in junctions), thermoelectric energy conversion (probing vibrational contributions to molecular thermopower), molecular switches and functional devices (monitoring bias-driven molecular state changes via vibrational signatures), spintronic molecular junctions (detecting spin excitations and spin–vibration interplay), and advanced data analysis approaches such as machine learning for interpreting complex tunneling spectra. Finally, we discuss current challenges, including sensitivity at room temperature, spectral interpretation, and integration into practical devices. This review aims to serve as a thorough reference for researchers in physics, chemistry, and materials science, consolidating state-of-the-art understanding of IETS in molecular junctions and its growing role in molecular-scale device characterization. Full article

Electrons trapped above the surface of helium provide a means to study many-body physics free from the randomness that comes from defects in other condensed-matter systems. Localizing an electron in an electrostatic quantum dot makes its energy spectrum discrete, with controlled level spacing. The lowest two states can act as charge qubit states. In this paper, we study how the coupling to the quantum field of capillary waves on helium—known as ripplons—affects electron dynamics. As we show, the coupling can be strong. This bounds the parameter range where electron-based charge qubits can be implemented. The constraint is different from the conventional relaxation time constraint. The electron–ripplon system in a dot is similar to a color center formed by an electron defect coupled to phonons in a solid. In contrast to solids, the coupling in the electron on helium system can be varied from strong to weak. This enables a qualitatively new approach to studying color center physics. We analyze the spectroscopy of the pertinent synthetic color centers in a broad range of the coupling strength. Full article

As a promising n-type semiconductor thermoelectric material, ZnO has great potential in the high-temperature working temperature range due to its advantages of abundant sources, low cost, high thermal stability, and good chemical stability, as well as being pollution-free. Sr-doped ZnO-based thermoelectric materials were prepared using the methods of room-temperature powder synthesis and high-temperature block synthesis. The phase composition, crystal structure, and thermoelectric performances of ZnO samples with different Sr doping levels were analyzed using XRD, material simulation software and thermoelectric testing devices, and the optimal doping concentrations were obtained. The results show that Sr doping could cause the Zn-O bond to become shorter; in addition, the hybridization between Zn and O atoms would become stronger, and the Sr atom would modify the density of states near the Fermi level, which could significantly increase the carrier concentration, electrical conductivity, and corresponding power factor. Sr doping could cause lattice distortion, enhance the phonon scattering effect, and decrease the lattice thermal conductivity and thermal conductivity. Sr doping can achieve the effect of improving electrical transport performance and decreasing thermal transport performance. The ZT value increased to ~0.418 at 873 K, which is ~4.2 times the highest ZT of the undoped ZnO sample. The Vickers hardness was increased to ~351.1 HV, which is 45% higher than the pristine ZnO. Full article

The transport properties of one-dimensional van der Waals nanodevices composed of carbon nanotubes (CNTs), hexagonal boron nitride (hBN) nanotubes, and molybdenum dichalcogenide (MoX₂) nanotubes were investigated within the framework of density functional theory (DFT). It was found that in nanodevices based on MoS₂(24,24) and MoTe₂(24,24), the effect of resonant tunneling is suppressed due to electron–phonon scattering. This suppression arises from the fact that these materials are semiconductors with an indirect band gap, where phonon participation is required to conserve momentum during transitions between the valence and conduction bands. In contrast, nanodevices incorporating MoSe₂(24,24), which possesses a direct band gap, exhibit resonant tunneling, as quasiparticles can tunnel between the valence and conduction bands without a change in momentum. It was demonstrated that the presence of vacancy defects in the CNT segment significantly degrades quasiparticle transport compared to Stone–Wales (SW) defects. Furthermore, it was revealed that resonant interactions between SW defects in MoTe₂(24,24)–hBN(27,27)–CNT(24,24) nanodevices can enhance the differential conductance under certain voltages. These findings may be beneficial for the design and development of nanoscale diodes, back nanodiodes, and tunneling nanodiodes. Full article

Diamond is an attractive substrate candidate for GaN high-electron-mobility transistors (HEMT) to enhance heat dissipation due to its exceptional thermal conductivity. However, the thermal boundary resistance (TBR) at the GaN–diamond interface poses a significant bottleneck to heat transport, exacerbating self-heating and limiting device performance. In this work, TCAD simulations were employed to systematically investigate the effects of thermal boundary layer (TBL) thickness (d_TBL) and thermal conductivity (κ_TBL) on the electrothermal behavior of GaN-on-diamond HEMTs. Results show that increasing the TBL thickness (5–20 nm) or decreasing its thermal conductivity (0.1–1.0 W/(m·K)) leads to elevated hotspot temperatures and degraded electron mobility, resulting in a notable deterioration of I–V characteristics. The nonlinear dependence of device performance on κ_TBL is attributed to Fourier’s law, where heat flux is inversely proportional to thermal resistance. Furthermore, the co-analysis of substrate thermal conductivity and interfacial quality reveals that interface TBR has a more dominant impact on device behavior than substrate conductivity. Remarkably, devices with low thermal conductivity substrates and optimized interfaces can outperform those with high-conductivity substrates but poor interfacial conditions. These findings underscore the critical importance of interface engineering in thermal management of GaN–diamond HEMTs and provide a theoretical foundation for future work on phonon transport and defect-controlled thermal interfaces. Full article

The Anderson localization of phonons in disordered superlattices has been proposed as a route to suppress thermal conductivity beyond the limits imposed by conventional scattering mechanisms. A commonly used signature of phonon localization is the emergence of the nonmonotonic dependence of thermal conductivity $\kappa$ on system length L, i.e., a $\kappa$-L maximum. However, such behavior has rarely been observed. In this work, we conduct extensive non-equilibrium molecular dynamics (NEMD) simulations, using the LAMMPS package, on both periodic superlattices (SLs) and aperiodic random multilayers (RMLs) constructed from Si/Ge and Lennard-Jones materials. By systematically varying acoustic contrast, interatomic bond strength, and average layer thickness, we examine the interplay between coherent and incoherent phonon transport in these systems. Our two-phonon model decomposition reveals that coherent phonons alone consistently exhibit a strong nonmonotonic $\kappa$-L. This localization signature is often masked by the diffusive, monotonically increasing contribution from incoherent phonons. We further extract the ballistic-limit mean free paths for both phonon types, and demonstrate that incoherent transport often dominates, thereby concealing localization effects. Our findings highlight the importance of decoupling coherent and incoherent phonon contributions in both simulations and experiments. This work provides new insights and design principles for achieving phonon Anderson localization in superlattice structures. Full article

This study investigates the coupling mechanism between a parabolic notch and dislocations in one-dimensional (1D) hexagonal piezoelectric quasicrystals (PQCs) based on the theory of complex variable functions. By applying perturbation techniques and the Cauchy integral, analytical solutions for complex potentials are derived, yielding closed-form expressions for the phonon–phason stress field and electric displacement field. Numerical examples reveal several key findings: significant stress concentration occurs at the notch root, accompanied by suppression of electric displacement; interference patterns between dislocation cores and notch-induced stress singularities are identified; the J-integral quantifies distance-dependent forces, size effects, and angular force distributions reflecting notch symmetry; and the energy-driven dislocation slip toward free surfaces leads to the formation of dislocation-free zones. These results provide new insights into electromechanical fracture mechanisms in quasicrystals. Full article

We present a brief overview of the field of charge density waves (CDW) in condensed systems with focus set to the underlying mechanisms behind the CDW ground state. Our intention in this short review is not to count all related facts from the vast volume of literature about this decades-old and still developing field, but rather to pinpoint the most important, mostly theoretical ones, presenting the development of the field. Starting from the “early days”, mainly based on weakly coupled, chain-like quasi-1D systems and Peierls instability, in which the Fermi surface nesting has been the predominant and practically paradigmatic mechanism of the CDW ground state stabilisation, we track the change in paradigms while entering the field of layered quasi-2D systems, with Fermi surface far away from the nesting regime, in which rather strong, essentially momentum-dependent interactions and particular reconstructions of the Fermi surface become essential. Examples of real quasi-1D materials, such as organic and inorganic conductors like Bechgaard salts or transition metal trichalcogenides and bronzes, in which experiment and theory have been extremely successful in providing detailed understanding, are contrasted to layered quasi-2D materials, such as ${\mathrm{high-T}}_c$ superconducting cuprates, intercalated graphite compounds or transition metal dichalcogenides, for which the theory explaining an onset of the CDWs constitutes a frontier of this fast-evolving field, strongly boosted by development of modern ab initio calculation methods. Full article

Thermal conductive composite materials have excellent electrical insulation properties, low cost, and are lightweight, making them a promising alternative to traditional electronic packaging materials and enhancing the heat dissipation of integrated circuits. Due to the differences in specific surface area and volume, thermal conductive fillers have poor interface connections between the polymer and/or thermal conductive filler, thereby increasing phonon scattering and affecting thermal conductivity. This article uses bismaleimide resin as the matrix and h-BN as the thermal conductive filler. The evolution laws of thermal conductivity and dielectric properties of thermal conductive composite materials were systematically characterized through multi-scale filler control and gradient filling design. Among them, h-BN with a diameter of 10 μm has the most significant improvement in thermal conductivity. When the filling amount is 40 wt%, the thermal conductivity reaches 1.31 W/(m·K). Full article