Search Results (373)

In this study, molybdenum disulfide (MoS₂)-based water nanofluids were prepared and stabilized using two surfactants with opposite charges: the cationic cetyltrimethylammonium bromide (CTAB) and the anionic sodium lauryl sulfate (SLS). Different MoS₂:surfactant ratios (1:1, 1:2, and 1:3) were examined to identify the optimal formulation ensuring stable dispersion. Stability was evaluated through dynamic light scattering (DLS), zeta potential, and UV–Vis spectroscopy analyses. The results showed that the MoS₂:SLS (1:3) nanofluid achieved the highest stability, characterized by a zeta potential of −38 mV and a mean particle size of approximately 290 nm. Thermophysical properties were then investigated for nanoparticle concentrations of 0.05, 0.1, and 0.2 wt%. The 0.1 wt% nanofluid exhibited the best performance, showing a thermal conductivity enhancement of about 49% and an increased specific heat capacity compared with pure water. This improvement is attributed to uniform nanoparticle dispersion and enhanced phonon transport. Overall, the results demonstrate that the anionic SLS surfactant at a 1:3 ratio effectively enhances the stability as well as the thermal performance of MoS₂–water nanofluids, making them promising candidates for thermal management and energy systems applications. Full article

To optimize the design of silicon carbide (SiC) devices for applications in space and nuclear environments, this work introduces varying degrees of lattice damage into SiC through controlled irradiation conditions, with Raman spectroscopy revealing its damage evolution behavior and quantitatively characterizing the increasing trend of disorder with irradiation fluences. Fine analysis of the A₁(LO) phonon mode demonstrates that proliferation of irradiation-induced acceptor centers and accumulation of scattering defects lead to significant attenuation of carrier concentration and mobility (cross-verified by Hall effect measurements), thereby causing degradation in electrical conductivity of SiC. Subsequent electrical testing confirms an orders-of-magnitude reduction in conductivity, establishing a quantitative correlation model with total disorder quantified by the DI/DS model. The non-destructive Raman technique enables simultaneous acquisition of material damage characteristics and quantitative electrical performance degradation, providing a predictive framework for the evolution of electrical behavior for SiC under irradiation damage, with significant implications for optimizing irradiation-hardened device designs. Full article

We have investigated the evolution of CDW states and structural phases in a Cu-deficient Cu_1-δTe (δ = 0.016) by employing high-pressure experiments and first-principles calculations. Raman scattering results reveal that the vulcanite structure at ambient pressure starts to change into the Cu-deficient rickardite (r-CuTe) structure from 6.7 GPa, which then becomes fully stabilized above 8.3 GPa. Resistivity data show that T_CDW1 (≈333 K) is systematically suppressed under high pressure, reaching zero at 5.9 GPa. In the pressure range of 5.2–8.2 GPa, a sharp resistivity drop due to superconductivity occurs at the onset temperature T_C = ~2.0–3.2 K. The maximum T_C = 3.2 K achieved at 5.6 GPa is clearly higher than that of CuTe (2.3 K), suggesting the importance of charge fluctuation in the vicinity of CDW suppression. At 7.5 GPa, another resistivity anomaly appears due to the emergence of a second CDW (CDW2) ordering at T_CDW2 = ~176 K, which exhibits a gradual increase to ~203 K with pressure increase up to 11.3 GPa. First-principles calculations on the Cu-deficient Cu₁₁Te₁₂ with the r-CuTe structure show that including on-site Coulomb repulsion is essential for incurring an unstable phonon mode relevant for stabilizing the CDW2 order. These results point out the important role of charge fluctuation in optimizing the pressure-induced superconductivity and that of Coulomb interaction in creating the competing CDW order in the Cu-deficient CuTe system. Full article

Phonons, the quantized lattice vibrations, are fundamental for a wide range of phenomena in condensed matter systems. In particular, low-frequency phonons significantly influence electrical conductivity, thermal transport, and the optical properties of solid-state materials. Although there is considerable literature on cadmium sulfide (CdS) phonons—studied, for example, using resonance Raman spectroscopy—up-to-date information on the low-frequency phonons of this important semiconductor is still lacking. In this study, Raman spectroscopy under off- and near-resonance conditions is employed to investigate the low-frequency phonon in wurtzite CdS single crystals. Under off-resonance conditions, the spectrum exhibits multiple low-intensity peaks, which were analyzed through curve fitting. In contrast, the near-resonance spectrum shows an intense, broad band that was deconvoluted into its constituent components, including an antiresonance feature that was mathematically modeled for the first time in CdS. The results demonstrate that Raman scattering intensity in both regimes provides valuable insights into the low-frequency phonon modes of CdS. These findings enhance our understanding of the material’s vibrational properties and may facilitate the development of more efficient CdS-based optoelectronic devices. Full article

In this paper, we study the line-shape (LS), which indicates the amount of absorbed energy, and the line-width (LW), which indicates the scattering factor, according to the vibrational direction of the externally applied energy in the electron–phonon potential interaction system of representative semiconductor bonding types, group II–VI (ZnO) and group III–V (GaN) bonded compound semiconductors and pure group IV (Si) bonded semiconductors. One of the two systems receives the externally applied energy of right-handed circular polarization vibration, and the other receives the externally applied energy of left-handed circular polarization vibration. To analyze the quantum transport, we first employ quantum transport theory (QTR) for an electron system confined within a square-well potential, where the projected Liouville equation is addressed using the balanced-average projection method. In analyzing quantum transitions, phonon emission is linked to the transition line-width (LW), whereas phonon absorption is evaluated through the transition line-shape (LS), highlighting its sensitivity to temperature and magnetic field variations. As a result of analyzing the line-width (LW), which is a quantum scattering coefficient, and the line-shape (LS), which represents the absorbed power, the absorbed power and scattering coefficient were higher for the left circularly polarized vibration under the influence of the external magnetic field. In contrast, the right polarization produced smaller values. In addition, the scattering coefficient (LW) and the absorbed power according to the bonding type of the semiconductor were the largest in Si, a group IV bonded semiconductor, followed by group III–V (GaN) and group II–VI (ZnO) bonded semiconductors. Full article

This work investigates the influence of chemical composition, grain boundary (GB) type, and atomic distribution on the thermal conductivity of Hf–Nb–Ta–Zr refractory high-entropy alloys (RHEAs) via atomistic simulations. Three compositions—equiatomic HfNbTaZr (M1), Hf₁₀Nb₄₀Ta₁₀Zr₄₀ (M2), and Hf₄₀Nb₁₀Ta₄₀Zr₁₀ (M3)—were studied in single-crystalline and bicrystalline models containing Σ3 or Σ5 GBs. The effect of chemical short-range order (SRO) and GB segregation was probed by comparing results for non-relaxed structures with those obtained for corresponding materials relaxed using combined Monte Carlo/molecular dynamics (MC/MD) simulation. Material relaxation is accompanied by the formation of coherent nanoclusters (NbTa in M1, Nb or Zr in M2, Hf or Ta in M3) and Hf/Zr segregation to GBs. In single crystals, SRO reduces thermal conductivity by up to ~2.7% (e.g., from 3.66 to 3.56 W/m·K in M1), which is explained by the phonon scattering effect from matrix–cluster interfaces, densely distributed in the structures. In contrast, in certain bicrystals, the combined effects of GB healing and intragranular cluster coarsening lead to a 6.9% increase in thermal conductivity (from 4.59 to 4.93 W/m·K), despite the presence of high-energy Σ5 GBs. These results demonstrate that the interplay between SRO, GB segregation, and microstructural evolution governs phonon transport in RHEAs, revealing a counterintuitive pathway to enhance thermal conductivity through controlled atomic redistribution. Full article

The persistent conflict between strength and electrical conductivity in copper-based materials presents a fundamental limitation for next-generation high-performance applications. Graphene, with its unique two-dimensional architecture and exceptional intrinsic characteristics, has become a promising reinforcement phase for copper matrices. This comprehensive review synthesizes recent advancements in graphene–copper composites (CGCs), focusing particularly on structural design innovations and scalable manufacturing approaches such as powder metallurgy, molecular-level mixing, electrochemical deposition, and chemical vapor deposition. The analysis examines pathways for optimizing key properties—including mechanical strength, thermal conduction, and electrical performance—while investigating the fundamental reinforcement mechanisms and charge/heat transport phenomena. Special consideration is given to how graphene morphology, concentration, structural quality, interfacial chemistry, and processing conditions collectively determine composite behavior. Significant emphasis is placed on interface engineering strategies, graphene alignment, consolidation control, and defect management to minimize electron and phonon scattering while improving stress transfer efficiency. The review concludes by proposing research directions to resolve the strength–conductivity paradox and broaden practical implementation domains, thereby offering both methodological frameworks and theoretical foundations to support the industrial adoption of high-performance CGCs. Full article

Bilayer transition metal dichalcogenides (TMDs) are promising materials for next-generation field-effect transistors (FETs) due to their atomically thin structure and favorable transport properties. In this study, we employ density functional theory (DFT) to compute the electronic band structures and phonon dispersions of bilayer WS₂, WSe₂, and MoS₂, and the electron-phonon scattering rates using the EPW (electron-phonon Wannier) method. Carrier transport is then investigated within a semiclassical full-band Monte Carlo framework, explicitly including intrinsic electron-phonon scattering, dielectric screening, scattering with hybrid plasmon–phonon interface excitations (IPPs), and scattering with ionized impurities. Freestanding bilayers exhibit the highest mobilities, with hole mobilities reaching 2300 cm²/V·s in WS₂ and 1300 cm²/V·s in WSe₂. Using hBN as the top gate dielectric preserves or slightly enhances mobility, whereas HfO₂ significantly reduces transport due to stronger IPP and remote phonon scattering. Device-level simulations of double-gate FETs indicate that series resistance strongly limits performance, with optimized WSe₂ pFETs achieving ON currents of 820 A/m, and a 10% enhancement when hBN replaces HfO₂. These results show the direct impact of first-principles electronic structure and scattering physics on device-level transport, underscoring the importance of material properties and the dielectric environment in bilayer TMDs. Full article

With the development of technology, many fields have put forward higher requirements for the thermal conductivity of materials in high-temperature environments, for instance, in fields such as heat dissipation of electronic devices, high-temperature sensors, and thermal management. As a potential high-performance thermal management material, studying the thermal conductivity of graphene at high temperatures is of great significance for expanding its application range. In this study, high-quality suspended graphene was prepared through PDMS dry transfer, which can effectively avoid the binding and influence of the substrate. Based on the calculation model of the thermal conductivity of suspended graphene, the model was modified accordingly by measuring the attenuation coefficient of laser power. Combined with the temperature variation coefficient of suspended graphene measured experimentally and the influence of laser power on the Raman characteristic peak positions of graphene, the thermal conductance of suspended graphene with different layers under high-temperature conditions was calculated. It is conducive to a further in-depth understanding of the phonon scattering mechanism and heat conduction process of graphene at high temperatures. Full article

The vibration properties of materials play a role in their conduction of electric charges. Ionic conductors such as electrodes and solid electrolytes are also relevant in this respect. The vibration properties are typically assessed with infrared and Raman spectroscopy, and inelastic neutron scattering, which all allow for the derivation of the phonon density of states (PDOS) in part of a full portion of the Brioullin zone. Nuclear resonant vibration spectroscopy (NRVS) is a novel method that produces the element-specific PDOS from Mössbauer-active isotopes in a compound. We employed NRVS operando on a pouch cell battery containing a Li⁵⁷FePO₄ electrode, and thus could derive the PDOS of the ⁵⁷Fe in the electrode during charging and discharging. The spectra reveal reversible vibrational changes associated with the two-phase conversion between LiFePO₄ and FePO₄, as well as signatures of metastable intermediate states. We demonstrate how the NRVS data can be used to tune the atomistic simulations to accurately reconstruct the full vibration structures of the battery materials in operando conditions. Unlike optical techniques, NRVS provides bulk-sensitive, element-specific access to the full phonon spectrum under realistic operando conditions. These results establish NRVS as a powerful method to probe lattice dynamics in working batteries and to advance the understanding of ion transport and phase transformation mechanisms in electrode materials. Full article

Silicon-based MEMS devices are essential in extreme radiation environments but suffer progressive reliability degradation from irradiation-induced defects. Here, the generation, aggregation, and clustering of defects in single-crystal silicon were systematically investigated through molecular dynamics (MD) simulations via employing a hybrid Tersoff–ZBL potential that was validated by nanoindentation and transmission electron microscopy. The influences of the primary knock-on atom energy, temperature, and pre-strain state on defect evolution were quantified in detail. Frenkel defects were found to cause a linear reduction in the Young’s modulus and a nonlinear decline in thermal conductivity via enhanced phonon scattering. To link atomic-scale damage with device-level performance, MD-predicted modulus degradation was incorporated into finite element (FE) models of a sensing diaphragm. The FE analysis revealed that modulus reductions result in nonlinear increases in deflection and stress concentration, potentially impairing sensing accuracy. This integrated MD–FE framework establishes a robust, physics-based approach for predicting and mitigating irradiation damage in silicon-based MEMS operating in extreme environments. Full article

Accurately understanding and modulating thermal and thermoelectric transport in penta-XP₂ (X = Pd, Pt) monolayers is crucial for their applications in nanoelectronics and energy conversion. We systematically investigate the thermal conductivity and thermoelectric properties of penta-XP₂ monolayers through first-principles calculations, incorporating four-phonon (4ph) scattering and electron–phonon interaction (EPI) effects. The 4ph scattering, particularly Umklapp and redistribution processes, markedly suppresses lattice thermal conductivity by generating substantial thermal resistance and disrupting phonon population distributions. At 300 K, the lattice thermal conductivity is reduced to 0.87 W/mK (80% reduction) for penta-PdP₂ and 1.64 W/mK (79% reduction) for penta-PtP₂ compared to three-phonon-only scattering. Combining this with EPI-optimized electronic transport yields enhanced thermoelectric figures of merit (ZT), increasing from 0.21 to 0.86 for penta-PdP₂ and from 0.11 to 0.34 for penta-PtP₂, alongside a broadened optimal carrier concentration range. These findings highlight momentum-conserving 4ph scattering as a key mechanism for phonon transport modulation and thermoelectric efficiency improvement in penta-XP₂ materials, providing theoretical guidance for designing high-performance nanoscale thermal management and energy conversion devices. Full article

To study the effect of strain engineering on the thermoelectric properties of SnSe, we combined first-principles calculation and Boltzmann transport theory to study the effect of −4% to 4% strain on SnSe thermoelectric properties. Compressive strain enhances the maximum power factor (PF_max) of p-type SnSe from 2.3 to 4.3 mW·m⁻¹·K⁻². Specifically, under a −3% compressive strain, the thermoelectric figure of merit (ZT) experiences a 50% enhancement, increasing from 0.18 to 0.27. Conversely, for n-type, tensile strain leads to a 26% rise in the PFₘₐₓ, from 53.6 to 67.6 mW·m⁻¹·K⁻². Notably, the 4% tensile strain increased the ZT value of n-type SnSe by 123% from 0.66 to 1.47. Importantly, tensile strain effectively reduces lattice thermal conductivity through enhanced phonon scattering, synergistically improving ZT with the enhanced power factor. The results show that strain can effectively improve the thermoelectric properties of SnSe, and that n-type SnSe has great potential in thermoelectric materials. Full article

Bismuth (Bi)-doped indium oxide (In₂O₃) has emerged as a promising thermoelectric material due to its tunable electrical and thermal properties. This study investigates the effects of Bi-doping on the thermoelectric performance of In₂O₃, focusing on its electrical conductivity, band structure, carrier concentration, mobility, Seebeck coefficient, power factor, thermal conductivity, and overall thermoelectric figure of merit (ZT). The incorporation of Bi into the In₂O₃ lattice significantly enhances the material’s electrical conductivity, attributed to the increased carrier concentration resulting from Bi acting as an effective dopant. However, this doping also leads to a broadening of the bandgap, which influences the electronic transport properties. The Seebeck coefficient (absolute value) is observed to decrease with Bi-doping, a consequence of the elevated carrier concentration. Despite this reduction, the overall power factor improves due to the substantial increase in electrical conductivity. Furthermore, Bi-doping effectively reduces both the total thermal conductivity and the lattice thermal conductivity of In₂O₃. This reduction is primarily due to enhanced phonon scattering caused by the introduction of Bi atoms, which disrupt the lattice periodicity and introduce point defects. The combined improvement in electrical conductivity and reduction in thermal conductivity results in a significant enhancement of the thermoelectric figure of merit (ZT) with highest ZT value increased from 0.055 to 0.402 at 973 K. The optimized Bi-doped In₂O₃ samples demonstrate a ZT value that surpasses that of undoped In₂O₃, highlighting the potential of Bi-doping for advancing thermoelectric applications. This work provides a comprehensive understanding of the underlying mechanisms governing the thermoelectric properties of Bi-doped In₂O₃ and offers valuable insights into the design of high-performance thermoelectric materials for energy conversion technologies. Full article

Copper alloys are critical heat sink materials for fusion reactor divertors due to their high thermal conductivity (TC) and strength, yet their performance under extreme particle bombardment and heat fluxes in future tokamaks requires enhancement. While neutron-induced transmutation helium affects the properties of copper, the atomistic mechanisms linking helium bubble size to thermal transport remain unclear. This study employs non-equilibrium molecular dynamics (NEMD) simulations to isolate the effect of bubble diameter (10, 20, 30, 40 Å) on TC in copper, maintaining a constant He-to-vacancy ratio of 2.5. Results demonstrate that larger bubbles significantly impair TC. This reduction correlates with increased Kapitza thermal resistance and pronounced lattice distortion from outward helium diffusion, intensifying phonon scattering. Phonon density of states (PDOS) analysis reveals diminished low-frequency peaks and an elevated high-frequency peak for bubbles >30 Å, confirming phonon confinement and localized vibrational modes. The PDOS overlap factor decreases with bubble size, directly linking microstructural evolution to thermal resistance. These findings elucidate the size-dependent mechanisms of helium bubble impacts on thermal transport in copper divertor materials. Full article