Unlocking the Trade-off Between Intrinsic and Interfacial Thermal Transport of Boron Nitride Nanosheets by Surface Functionalization for Advanced Thermal Interface Materials.

The increasing computing power of AI presents a major challenge for high-power chip solution and heat dissipation. Boron nitride nanosheet-based thermal interface materials (BNNS-based TIMs) exhibit excellent electrical insulation property, ensuring the secure and stable operation of chips. However, the efficiency of micro/nano interfacial thermal transport is limited, impeding further enhancements in the thermal conductivity (TC) of BNNS-based TIMs. Here, a strategy of surface functionalization is reported to unlock the trade-off between the intrinsic and interfacial thermal transport of BNNS within TIMs. These results suggest that the surface functionalization maintains the intrinsic high TC of BNNS while significantly increasing binding energy between micro/nano interfaces in BNNS-based TIMs, effectively reducing interfacial thermal resistance of BNNS joint interfaces and interfaces between BNNSs and the matrix by 50% and 26.1%, respectively. The BNNS-based TIMs exhibit excellent TC (≈21-25 W/(m·K)) and ultralow Young's modulus, which can promote the development of flexible high-performance chip cooling technology in the AI industry.

Impact of Acoustic and Optical Phonons on the Anisotropic Heat Conduction in Novel C-Based Superlattices.

C-based XC binary materials and their (XC)m/(YC)n (X, Y ≡ Si, Ge and Sn) superlattices (SLs) have recently gained considerable interest as valuable alternatives to Si for designing and/or exploiting nanostructured electronic devices (NEDs) in the growing high-power application needs. In commercial NEDs, heat dissipation and thermal management have been and still are crucial issues. The concept of phonon engineering is important for manipulating thermal transport in low-dimensional heterostructures to study their lattice dynamical features. By adopting a realistic rigid-ion-model, we reported results of phonon dispersions ωjSLk→ of novel short-period XCm/(YC)n001 SLs, for m, n = 2, 3, 4 by varying phonon wavevectors k→SL along the growth k|| ([001]), and in-plane k⟂ ([100], [010]) directions. The SL phonon dispersions displayed flattening of modes, especially at high-symmetry critical points Γ, Z and M. Miniband formation and anti-crossings in ωjSLk→ lead to the reduction in phonon conductivity κz along the growth direction by an order of magnitude relative to the bulk materials. Due to zone-folding effects, the in-plane phonons in SLs exhibited a strong mixture of XC-like and YC-like low-energy ωTA, ωLA modes with the emergence of stop bands at certain k→SL. For thermal transport applications, the results demonstrate modifications in thermal conductivities via changes in group velocities, specific heat, and density of states.

Ultralow Contact Thermal Resistance between Bismuth Selenide Nanoribbons Achieved by Current-Induced Annealing.

Thermal resistance at interfaces/contacts stands as a persistent and increasingly critical issue, which hinders ultimate scaling and the performance of electronic devices. Compared to the extensive research on contact electrical resistance, contact thermal resistance and its mitigation strategies have received relatively less attention. Here, we report on an effective, in situ, and energy-efficient approach for enhancing thermal transport through the contact between semiconducting nanoribbons. By applying microampere-level electrical currents to the contact between Bi2Se3 nanoribbons, we demonstrate that the contact thermal resistance between two nanoribbon segments is reduced dramatically by a factor of 4, rendering the total thermal resistance of two ribbon segments with a contact approximately the same as that of the corresponding single continuous nanoribbon of the same length. Analysis suggests that the ultralow contact thermal resistance is due to enhanced phonon transmission as a result of enhanced adhesion energy at the contact, with marginal contributions from direct electron-phonon coupling, even for ohmic contacts. Our work introduces a broadly applicable electrical treatment approach to various contacts between conducting and semiconducting materials, which has important implications for the design and operation of nanoelectronic devices and energy converters.

Optimally Suppressed Phonon Tunneling in van der Waals Graphene-WS2 Heterostructure with Ultralow Thermal Conductivity.

Van der Waals heterostructures have great potential for realizing ultimately low thermal conductivity because defectless interfaces can be constructed at a length scale smaller than the phonon wavelength, allowing modulation of coherent phonon transport. In this Letter, we demonstrate the mechanism for thermal conductivity reduction at a mode-resolved level. The graphene-WS2 heterostructure with the lowest cross-plane thermal conductivity of 0.048 W/(m·K) is identified from 16,384 candidates by combining Bayesian optimization and molecular dynamics simulations. Then, the angle-resolved phonon transmission is calculated using the mode-resolved atomistic Green's function. The results reveal that the optimal heterostructure nearly completely terminates phonon transport with finite incident angles, owing to the reduced critical incident angle and suppression of phonon tunneling.

The Liquid Metal Age: A Transition From Hg to Ga.

This review offers an illuminating journey through the historical evolution and modern-day applications of liquid metals, presenting a comprehensive view of their significance in diverse fields. Tracing the trajectory from mercury applications to contemporary innovations, the paper explores their pivotal role in industry and research. The analysis spans electrical switches, mechanical applications, electrodes, chemical synthesis, energy storage, thermal transport, electronics, and biomedicine. Each section examines the intricacies of liquid metal integration, elucidating their contributions to technological advancements and societal progress. Moreover, the review critically appraises the challenges and prospects inherent in liquid metal applications, addressing issues of recycling, corrosion management, device stability, economic feasibility, translational hurdles, and market dynamics. By delving into these complexities, the paper advances scholarly understanding and offers actionable insights for researchers, engineers, and policymakers. It aims to catalyze innovation, foster interdisciplinary collaboration, and promote liquid metal-enabled solutions for societal needs. Through its comprehensive analysis and forward-looking perspective, this review serves as a guide for navigating the landscape of liquid metal applications, bridging historical legacies with contemporary challenges, and highlighting the transformative potential of liquid metals in shaping future technologies.

Thermal Relaxation in Janus Transition Metal Dichalcogenide Bilayers.

In this work, we employ molecular dynamics simulations with semi-empirical interatomic potentials to explore heat dissipation in Janus transition metal dichalcogenides (JTMDs). The middle atomic layer is composed of either molybdenum (Mo) or tungsten (W) atoms, and the top and bottom atomic layers consist of sulfur (S) and selenium (Se) atoms, respectively. Various nanomaterials have been investigated, including both pristine JTMDs and nanostructures incorporating inner triangular regions with a composition distinct from the outer bulk material. At the beginning of our simulations, a temperature gradient across the system is imposed by heating the central region to a high temperature while the surrounding area remains at room temperature. Once a steady state is reached, characterized by a constant energy flux, the temperature control in the central region is switched off. The heat attenuation is investigated by monitoring the characteristic relaxation time (τav) of the local temperature at the central region toward thermal equilibrium. We find that SMoSe JTMDs exhibit thermal attenuation similar to conventional TMDs (τav~10-15 ps). On the contrary, SWSe JTMDs feature relaxation times up to two times as high (τav~14-28 ps). Forming triangular lateral heterostructures in their surfaces leads to a significant slowdown in heat attenuation by up to about an order of magnitude (τav~100 ps).

Thermal transport in C6N7monolayer: a machine learning based molecular dynamics study.

The successful synthesis of a novel C6N7carbon nitride monolayer offers expansive prospects for applications in the fields of semiconductors, sensors, and gas separation technologies, in which the thermal transport properties of C6N7are crucial for optimizing the functionality and reliability of these applications. In this work, based on our developed machine learning potential (MLP), molecular dynamics (MD) simulations including homogeneous non-equilibrium, non-equilibrium, and their respective spectral decomposition methods are performed to investigate the effects of phonon transport, temperature, and length on the thermal conductivity of C6N7monolayer. Our results reveal that low-frequency and in-plane phonon modes dominate the thermal conductivity. Notably, thermal conductivity decreases with an increase in temperature due to temperature-induced increase in phonon-phonon scattering of in-plane phonon modes, while it increases with an extension in sample length. Our findings based on MD simulations with MLP contribute new insights into the lattice thermal conductivity of holey carbon nitride compounds, which is helpful for the development of next-generation electronic and photonic devices.

Vibronics of multi-material nanopillared membranes and impact on the thermal conductivity.

Atomic motion in nanopillars standing on the surface of a silicon membrane generates vibrons, which are wavenumber-independent phonons that act as local resonances. These vibrons couple with the vast majority of the phonon population, including heat-carrying phonons, traveling along the base membrane causing a reduction in the in-plane lattice thermal conductivity. In this work, we examine isolated silicon and gallium nitride nanopillars and for each compare the vibrons density of states (DOS) to those of phonons in an isolated version of the silicon membrane. We show that while the conformity of the phonon-vibron DOS distribution between the two components across the full spectrum is a key factor in reducing the thermal conductivity of the assembled nanostructure, the presence of an intense vibron population at more dominant low frequencies plays a competing role. We report predictions from molecular dynamics simulations showing lower thermal conductivities for a silicon membrane with gallium-nitride nanopillars compared to a silicon membrane with silicon nanopillars.

Mechanical and Lattice Thermal Properties of Si-Ge Lateral Heterostructures.

Two-dimensional (2D) materials have drawn extensive attention due to their exceptional characteristics and potential uses in electronics and energy storage. This investigation employs simulations using molecular dynamics to examine the mechanical and thermal transport attributes of the 2D silicene-germanene (Si-Ge) lateral heterostructure. The pre-existing cracks of the Si-Ge lateral heterostructure are addressed with external strain. Then, the effect of vacancy defects and temperature on the mechanical attributes is also investigated. By manipulating temperature and incorporating vacancy defects and pre-fabricated cracks, the mechanical behaviors of the Si-Ge heterostructure can be significantly modulated. In order to investigate the heat transport performance of the Si-Ge lateral heterostructure, a non-equilibrium molecular dynamics approach is employed. The efficient phonon average free path is obtained as 136.09 nm and 194.34 nm, respectively, in the Si-Ge heterostructure with a zigzag and armchair interface. Our results present the design and application of thermal management devices based on the Si-Ge lateral heterostructure.

Ultra-efficient and parameter-free computation of submicron thermal transport with phonon Boltzmann transport equation.

Understanding thermal transport at the submicron scale is crucial for engineering applications, especially in the thermal management of electronics and tailoring the thermal conductivity of thermoelectric materials. At the submicron scale, the macroscopic heat diffusion equation is no longer valid and the phonon Boltzmann transport equation (BTE) becomes the governing equation for thermal transport. However, previous thermal simulations based on the phonon BTE have two main limitations: relying on empirical parameters and prohibitive computational costs. Therefore, the phonon BTE is commonly used for qualitatively studying the non-Fourier thermal transport phenomena of toy problems. In this work, we demonstrate an ultra-efficient and parameter-free computational method of the phonon BTE to achieve quantitatively accurate thermal simulation for realistic materials and devices. By properly integrating the phonon properties from first-principles calculations, our method does not rely on empirical material properties input. It can be generally applicable for different materials and the predicted results can match well with experimental results. Moreover, by developing a suitable ensemble of advanced numerical algorithms, our method exhibits superior numerical efficiency. The full-scale (from ballistic to diffusive) thermal simulation of a 3-dimensional fin field-effect transistor with 13 million degrees of freedom, which is prohibitive for existing phonon BTE solvers even on supercomputers, can now be completed within two hours on a single personal computer. Our method makes it possible to achieve the predictive design of realistic nanostructures for the desired thermal conductivity. It also enables accurately resolving the temperature profiles at the transistor level, which helps in better understanding the self-heating effect of electronics.

The Lorenz ratio as a guide to scattering contributions to transport in strongly correlated metals.

In many physical situations in which many-body assemblies exist at temperature T, a characteristic quantum-mechanical time scale of approximately [Formula: see text] can be identified in both theory and experiment, leading to speculation that it may be the shortest meaningful time in such circumstances. This behavior can be investigated by probing the scattering rate of electrons in a broad class of materials often referred to as "strongly correlated metals". It is clear that in some cases only electron-electron scattering can be its cause, while in others it arises from high-temperature scattering of electrons from quantized lattice vibrations, i.e., phonons. In metallic oxides, which are among the most studied materials, analysis of electrical transport does not satisfactorily identify the relevant scattering mechanism at "high" temperatures near room temperature. We therefore employ a contactless optical method to measure thermal diffusivity in two Ru-based layered perovskites, Sr3Ru2O7 and Sr2RuO4, and use the measurements to extract the dimensionless Lorenz ratio. By comparing our results to the literature data on both conventional and unconventional metals, we show how the analysis of high-temperature thermal transport can both give important insight into dominant scattering mechanisms and be offered as a stringent test of theories attempting to explain anomalous scattering.

Advancing high thermal conductivity: novel theories, innovative materials, and applications in thermal management technologies.

Effective thermal management is crucial for the performance and stability of modern electronics, emphasizing the demand for high thermal conductivity (κ). This review summarizes the latest development in highκ, discussing the emerging theories, innovative materials and practical applications for interfacial heat dissipation. Unique phononic thermal transport behaviors are discussed, including four phonon-phonon scattering, hydrodynamic phonons, surface phonon-polaritons, and more. The review also highlights innovative materials with highκ, such as two-dimensional pentagonal structures, boron carbon nitrogen structures, hexagonal boron arsenide andθ-phase tantalum nitride. In addition, the potential of polymer composites reinforced with highκfillers and surface engineering for advanced electronic applications are also discussed. By integrating these theoretical approaches and material innovations, this review offers comprehensive strategies for enhancing thermal management in modern electronic devices.

Thermomechanical Properties of Transition Metal Dichalcogenides Predicted by a Machine Learning Parameterized Force Field.

The mechanical and thermal properties of transition metal dichalcogenides (TMDs) are directly relevant to their applications in electronics, thermoelectric devices, and heat management systems. In this study, we use a machine learning (ML) approach to parametrize molecular dynamics (MD) force fields to predict the mechanical and thermal transport properties of a library of monolayered TMDs (MoS2, MoTe2, WSe2, WS2, and ReS2). The ML-trained force fields were then employed in equilibrium MD simulations to calculate the lattice thermal conductivities of the foregoing TMDs and to investigate how they are affected by small and large mechanical strains. Furthermore, using nonequilibrium MD, we studied thermal transport across grain boundaries. The presented approach provides a fast albeit accurate methodology to compute both mechanical and thermal properties of TMDs, especially for relatively large systems and spatially complex structures, where density functional theory computational cost is prohibitive.

Phonon mode at interface and its impact on interfacial thermal transport.

Due to the minimization and integration of micro/nano-devices, the high density of interfaces becomes a significant challenge in various applications. Phonon modes at interface resulting from the mismatch between inhomogeneous functional counterparts are crucial for interfacial thermal transport and overall thermal management of micro/nano-devices, making it a topic of great research interest recently. Here, we comprehensively review the recent advances on the theoretical and experimental investigations of interfacial phonon mode and its impact on interfacial thermal transport. Firstly, we summarize the recent progresses of the theoretical and experimental characterization of interfacial phonon modes at various interfaces, along with the overview of the development of diverse methodologies. Then, the impact of interfacial phonon modes on interfacial thermal transport process are discussed from the normal modal decomposition and inelastic scattering mechanisms. Meanwhile, we examine various factors influencing the interfacial phonon modes and interfacial thermal transport, including temperature, interface roughness, interfacial mass gradient, interfacial disorder, and so on. Finally, an outlook is provided for future studies. This review provides a fundamental understanding of interfacial phonon modes and their impact on interfacial thermal transport, which would be beneficial for the exploration and optimization of thermal management in various micro/nano-devices with high density interfaces.

Numerical characterization of thermal transport in hexagonal tungsten disulfide (WS2) nanoribbons.

In this study, we have investigated the thermal transport characteristics of single-layer tungsten disulfide, WS2nanoribbons (SLTDSNRs) using equilibrium molecular dynamics simulations with the help of Green-Kubo formulation. Using Stillinger-Weber (SW) inter-atomic potential, the calculated room temperature thermal conductivities of 15 nm × 4 nm pristine zigzag and armchair SLTDSNRs are 126 ± 10 W m-1K-1and 110 ± 6 W m-1K-1, respectively. We have explored the dependency of thermal conductivity on temperature, width, and length of the nanoribbon. The study shows that the thermal conductivity of the nanoribbon decreases with the increase in temperature, whereas the thermal conductivity increases with an increase in either the width or length of the ribbon. The thermal conductivity does not increase uniformly as the size of the ribbon changes. We have also observed that the thermal conductivity of SLTDSNRs depends on edge orientations; the zigzag nanoribbon has greater thermal conductivity than the armchair nanoribbon, regardless of temperature or dimension variations. Our study additionally delves into the tunable thermal properties of SLTDSNRs by incorporating defects, namely vacancies such as point vacancy, edge vacancy, and bi-vacancy. The thermal conductivities of nanoribbons with defects have been found to be considerably lower than their pristine counterparts, which aid in enhanced values for the thermoelectric figure of merit (zT). We have varied the vacancy concentration within a range of 0.1% to 0.9% and found that a point vacancy concentration of 0.1% leads to a 64% reduction in the thermal conductivity of SLTDSNRs. To elucidate these phenomena, we have calculated the phonon density of states for WS2under different aspects. The findings of our work provide important understandings of the prospective applications of WS2in nanoelectronic and thermoelectric devices by tailoring the thermal transport properties of WS2nanoribbons.

Magneto-transport and thermoelectric studies of antiperovskite semimetal: Mn3SnC.

We explore the magnetotransport and thermoelectric (Seebeck and Nernst coefficients) properties of Mn3SnC, an antiperovskite magnetic Nodal line semimetal. Mn3SnC shows paramagnetic (PM) to concurrent antiferromagnetic (AFM)/ferromagnetic (FM) transition atT∼ 286 K. The electrical resistivity and Seebeck coefficient indicate the importance of electron-magnon scattering in the concurrent AFM/FM regime. We observed a large positive magnetoresistance (MR) of ∼8.2 at 8 T field near magnetic transition, in the otherwise negative MR behaviour for low temperatures. The electrical resistivity and MR show a weak thermal hysteresis around the boundary of transition temperature and the width of hysteresis decreases as magnetic field increases. Interestingly the Hall and Seebeck coefficients change sign from positive to negative below the transition temperature, highlighting the different scattering for holes and electrons in this multi-band system. The Seebeck and Nernst signal exhibit two sharp anomalies; one at the transition temperature and another at ∼50 K. The anomaly at magnetic transition in the Nernst signal disappear at 8 T magnetic field, owing to the reduction of magnetic fluctuation. A pseudo-gap near the Fermi level produces an upturn with a broad minimum in the Seebeck signal.

Heat Dissipation Mechanisms in Hybrid Superconductor-Semiconductor Devices Revealed by Joule Spectroscopy.

Understanding heating and cooling mechanisms in mesoscopic superconductor-semiconductor devices is crucial for their application in quantum technologies. Owing to their poor thermal conductivity, heating effects can drive superconducting-to-normal transitions even at low bias, observed as sharp conductance dips through the loss of Andreev excess currents. Tracking such dips across magnetic field, cryostat temperature, and applied microwave power allows us to uncover cooling bottlenecks in different parts of a device. By applying this "Joule spectroscopy" technique, we analyze heat dissipation in devices based on InAs-Al nanowires and reveal that cooling of superconducting islands is limited by the rather inefficient electron-phonon coupling, as opposed to grounded superconductors that primarily cool by quasiparticle diffusion. We show that powers as low as 50-150 pW are able to suppress superconductivity on the islands. Applied microwaves lead to similar heating effects but are affected by the interplay of the microwave frequency and the effective electron-phonon relaxation time.

Mapping of Long-Wavelength Phonon Contribution in the Thermal Transport of Alloyed Semiconductor Superlattices.

The mapping of long-wavelength phonons is important to understand and manipulate the thermal transport in multilayered structures, but it remains a long-standing challenge due to the collective behaviors of phonons. In this study, an experimental demonstration of mapping the long-wavelength phonons in an alloyed Al0.1Ga0.9As/Al0.9Ga0.1As superlattice system is reported. Multiple strategies to filter out the short- to mid-wavelength phonons are used. The phonon mean-free-path-dependent thermal transport properties directly demonstrate both the suppression effect of the ErAs nanoislands and the contribution of long-wavelength phonons. The contribution from phonons with mean free path longer than 1 µm is clearly demonstrated. A model based on the Boltzmann transport equation is proposed to calculate and describe the thermal transport properties, which depicts a clear physical picture of the transport mechanisms. This method can be extended to map different wavelength phonons and become a universal strategy to explore their thermal transport in various application scenarios.

High-Strength Polycrystalline Covalent Organic Framework with Abnormal Thermal Transport Insensitive to Grain Boundary.

Grain boundaries (GBs) in two-dimensional (2D) covalent organic frameworks (COFs) unavoidably form during the fabrication process, playing pivotal roles in the physical characteristics of COFs. Herein, molecular dynamics simulations were employed to elucidate the fracture failure and thermal transport mechanisms of polycrystalline COFs (p-COFs). The results revealed that the tilt angle of GBs significantly influences out-of-plane wrinkles and residual stress in monolayer p-COFs. The tensile strength of p-COFs can be enhanced and weakened with the tilt angle, which exhibits an inverse relationship with the defect density. The crack always originates from weaker heptagon rings during uniaxial tension. Notably, the thermal transport in p-COFs is insensitive to the GBs due to the variation of minor polymer chain length at defects, which is abnormal for other 2D crystalline materials. This study contributes insights into the impact of GBs in p-COFs and offers theoretical guidance for structural design and practical applications of advanced COFs.

Recent progress on topological semimetal IrO2: electronic structures, synthesis, and transport properties.

5dtransition metal oxides, such as iridates, have attracted significant interest in condensed matter physics throughout the past decade owing to their fascinating physical properties that arise from intrinsically strong spin-orbit coupling (SOC) and its interplay with other interactions of comparable energy scales. Among the rich family of iridates, iridium dioxide (IrO2), a simple binary compound long known as a promising catalyst for water splitting, has recently been demonstrated to possess novel topological states and exotic transport properties. The strong SOC and the nonsymmorphic symmetry that IrO2possesses introduce symmetry-protected Dirac nodal lines (DNLs) within its band structure as well as a large spin Hall effect in the transport. Here, we review recent advances pertaining to the study of this unique SOC oxide, with an emphasis on the understanding of the topological electronic structures, syntheses of high crystalline quality nanostructures, and experimental measurements of its fundamental transport properties. In particular, the theoretical origin of the presence of the fourfold degenerate DNLs in band structure and its implications in the angle-resolved photoemission spectroscopy measurement and in the spin Hall effect are discussed. We further introduce a variety of synthesis techniques to achieve IrO2nanostructures, such as epitaxial thin films and single crystalline nanowires, with the goal of understanding the roles that each key parameter plays in the growth process. Finally, we review the electrical, spin, and thermal transport studies. The transport properties under variable temperatures and magnetic fields reveal themselves to be uniquely sensitive and modifiable by strain, dimensionality (bulk, thin film, nanowire), quantum confinement, film texture, and disorder. The sensitivity, stemming from the competing energy scales of SOC, disorder, and other interactions, enables the creation of a variety of intriguing quantum states of matter.