arXiv subjects

Bolin Liao

Publications and source records attributed to Bolin Liao.

At least 37 records · Page 2Linked to original sources

arXiv2024

Impact of Dimensionality on the Magnetocaloric Effect in Two-dimensional Magnets

Magnetocaloric materials, which exploit reversible temperature changes induced by magnetic field variations, are promising for advancing energy-efficient cooling technologies. The potential integration of two-dimensional materials into magnetocaloric systems represents an emerging opportunity to enhance the magnetocaloric cooling efficiency. In this study, we use atomistic spin dynamics simulations based on first-principles parameters to systematically evaluate how magnetocaloric properties transition from three-dimensional (3D) to two-dimensional (2D) ferromagnetic materials. We find that 2D features such as reduced Curie temperature, sharper magnetic transition, and higher magnetic susceptibility are beneficial for magnetocaloric applications, while the relatively higher lattice heat capacity in 2D can compromise achievable adiabatic temperature changes. We further propose GdSi$_2$ as a promising 2D magnetocaloric material near hydrogen liquefaction temperature. Our analysis offers valuable theoretical insights into the magnetocaloric effect in 2D ferromagnets and demonstrates that 2D ferromagnets hold promise for cooling and thermal management applications in compact and miniaturized nanodevices.

cond-mat.mtrl-sci↗

arXiv2024

Electron Drag Effect on Thermal Conductivity in Two-dimensional Semiconductors

Two-dimensional (2D) materials have shown great potential in applications as transistors, where thermal dissipation becomes crucial because of the increasing energy density. Although thermal conductivity of 2D materials has been extensively studied, interactions between nonequilibrium electrons and phonons, which can be strong when high electric fields and heat current coexist, are not considered. In this work, we systematically study the electron drag effect, where nonequilibrium electrons impart momenta to phonons and influence the thermal conductivity, in 2D semiconductors using ab initio simulations. We find that, at room temperature, electron drag can significantly increase thermal conductivity by decreasing phonon-electron scattering in 2D semiconductors, while its impact in three-dimensional (3D) semiconductors is negligible. We attribute this difference to the large electron-phonon scattering phase space and higher contribution to thermal conductivity by drag-active phonons. Our work elucidates the fundamental physics underlying coupled electron-phonon transport in materials of various dimensionalities.

cond-mat.mtrl-sci↗

arXiv2024

Enhancing Magnetocaloric Material Discovery: A Machine Learning Approach Using an Autogenerated Database by Large Language Models

Magnetic cooling based on the magnetocaloric effect is a promising solid-state refrigeration technology for a wide range of applications in different temperature ranges. Previous studies have mostly focused on near room temperature (300 K) and cryogenic temperature (< 10 K) ranges, while important applications such as hydrogen liquefaction call for efficient magnetic refrigerants for the intermediate temperature 10K to 100 K. For efficient use in this range, new magnetocaloric materials with matching Curie temperatures need to be discovered, while conventional experimental approaches are typically time-consuming and expensive. Here, we report a computational material discovery pipeline based on a materials database containing more than 6000 entries auto-generated by extracting reported material properties from literature using a large language model. We then use this database to train a machine learning model that can efficiently predict magnetocaloric properties of materials based on their chemical composition. We further verify the magnetocaloric properties of predicted compounds using ab initio atomistic spin dynamics simulations to close the loop for computational material discovery. Using this approach, we identify 11 new promising magnetocaloric materials for the target temperature range. Our work demonstrates the potential of combining large language models, machine learning, and ab initio simulations to efficiently discover new functional materials.

cond-mat.mtrl-sci↗

arXiv2024

Thermoelectric Transport in Weyl Semimetal BaMnSb2: a First-Principles Study

Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a low thermal conductivity and modest thermopower, promising as a thermoelectric material. Through first-principles calculations with Coulomb repulsion and spin-orbit coupling included, we studied the electronic structure, phononic structure, and thermoelectric transport properties of BaMnSb2 in depth. We find that BaMnSb2 exhibits a low lattice thermal conductivity, owing to the scattering of the acoustic phonons with low-frequency optical modes. Using the linearized Boltzmann transport theory with a constant relaxation time approximation, the thermopower is further calculated and an intriguing goniopolar transport behavior, which is associated with both n-type and p-type conduction along separate transport directions simultaneously, is observed. We propose that the figure of merit can be enhanced via doping in which electrical conductivity is decreased while the thermopower remains undiminished. BaMnSb2 is a potential platform for elucidating complex band structure effects and topological phenomena, paving the way to explore rich physics in low-dimensional systems.

cond-mat.mtrl-sci↗

arXiv2024

Incipient nematicity from electron flat bands in a kagome metal

Engineering new quantum phases requires fine tuning of the electronic, orbital, spin, and lattice degrees of freedom. To this end, the kagome lattice with flat bands has garnered great attention by hosting various topological and correlated phases, when the flat band is at the Fermi level. Here we discover unconventional nematiciy in kagome metal CoSn, where flat bands are fully occupied below the Fermi level. Thermodynamic, dilatometry, resonant X-ray scattering, inelastic neutron scattering, Larmor diffraction, and thermoelectric measurements consistently hint at rotational symmetry-breaking and nematic order that is pronounced only near T=225 K. These observations, principally the nematic's finite temperature stability -- incipience -- can be explained by a phenomenological model which reveals that thermally excited flat bands promote symmetry breaking at a characteristic temperature. Our work shows that thermal fluctuations, which are typically detrimental for correlated electron phases, can induce new ordered states of matter, avoiding the requirements for fine tuning of electronic bands.

cond-mat.str-el↗

arXiv2024

Room-temperature Magnetic Thermal Switching by Suppressing Phonon-Magnon Scattering

Thermal switching materials, whose thermal conductivity can be controlled externally, show great potential in contemporary thermal management. Manipulating thermal transport properties through magnetic fields has been accomplished in materials that exhibit a high magnetoresistance. However, it is generally understood that the lattice thermal conductivity attributed to phonons is not significantly impacted by the magnetic fields. In this study, we experimentally demonstrate the significant impact of phonon-magnon scattering on the thermal conductivity of the rare-earth metal gadolinium near room temperature, which can be controlled by a magnetic field to realize thermal switching. Using first-principles lattice dynamics and spin-lattice dynamics simulations, we attribute the observed change in phononic thermal conductivity to field-suppressed phonon-magnon scattering. This research suggests that phonon-magnon scattering in ferromagnetic materials is crucial for determining their thermal conductivity, opening the door to innovative magnetic-field-controlled thermal switching materials.

cond-mat.mtrl-sci↗

arXiv2023

Passively Adaptive Radiative Switch for Thermoregulation in Buildings

With the ever-growing need to reduce energy consumption, building materials that passively heat or cool are gaining importance. However, many buildings require both heating and cooling, even within the same day. To date, few technologies can automatically switch between passive heating and cooling, and those that can require a large temperature range to cycle states (>15o C), making them ineffective for daily switching. We present a passively adaptive radiative switch that leverages the expansion in phase-change energy storage materials to actuate the motion of louvers and can cycle states in less than 3o C. The black selective-absorber louvers induce high heat gain when closed, yet when open, expose a white, emissive surface for low heat gain. During an outdoor test in which temperature was held steady, our device reduced the energetic cost of cooling by 3.1x and heating by 2.6x compared to non-switching devices. Our concept opens the door for passively adaptive thermoregulating building materials.

physics.app-ph↗

arXiv2023

Extraordinary Thermoelectric Properties of Topological Surface States in Quantum-Confined Cd3As2 Thin Films

Topological insulators and semimetals have been shown to possess intriguing thermoelectric properties promising for energy harvesting and cooling applications. However, thermoelectric transport associated with the Fermi arc topological surface states on topological Dirac semimetals remains less explored. In this work, we systematically examine thermoelectric transport in a series of topological Dirac semimetal Cd3As2 thin films grown by molecular beam epitaxy. Surprisingly, we find significantly enhanced Seebeck effect and anomalous Nernst effect at cryogenic temperatures when the Cd3As2 layer is thin. Combining angle-dependent quantum oscillation analysis, magnetothermoelectric measurement, transport modelling and first-principles simulation, we isolate the contributions from bulk and surface conducting channels and attribute the unusual thermoeletric properties to the topological surface states. Our analysis showcases the rich thermoelectric transport physics in quantum-confined topological Dirac semimetal thin films and suggests new routes to achieving high thermoelectric performance at cryogenic temperatures.

cond-mat.mtrl-sci↗

arXiv2023

in situ Monitoring of Lithium Electrodeposition using Transient Grating Spectroscopy

The mechanisms of lithium electrodeposition, which overwhelmingly affect lithium metal battery performance and safety, remain insufficiently understood due to its electrochemical complexity. Novel, non-destructive and in situ techniques to probe electrochemical interfaces during lithium electrodeposition are highly desirable. In this work, we demonstrate the capability of transient grating spectroscopy to monitor lithium electrodeposition at the micrometer scale by generating and detecting surface acoustic waves that sensitively interact with the deposited lithium. Specifically, we show that the evolution of the frequency, velocity and damping rate of the surface acoustic waves strongly correlate with the lithium nucleation and growth process. Our work illustrates the sensitivity of high-frequency surface acoustic waves to micrometer scale changes in electrochemical cells and establishes transient grating spectroscopy as a versatile platform for future in situ investigation of electrochemical inte

physics.app-ph↗

arXiv2023

Lattice Dynamics and Thermal Transport in Semiconductors with Anti-bonding Valence Bands

Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in thermal transport is achieving ultralow lattice thermal conductivity. In this study, we use the anti-bonding character of the highest-occupied valence band as an efficient descriptor for discovering new materials with an ultralow thermal conductivity. We first examined the relationship between anti-bonding valence bands and low lattice thermal conductivity in model systems PbTe and CsPbBr3. Then, we conducted a high-throughput search in the Materials Project database and identified over 600 experimentally stable binary semi-conductors with a strong anti-bonding character in their valence bands. From our candidate list, we conducted a comprehensive analysis of the chemical bonds and the thermal transport in the XS family, where X=K, Rb, and Cs are alkaline metals. These materials all exhibit ultralow thermal conductivities less than 1 W/(m K) at room temperature despite simple structures. We attributed the ultralow thermal conductivity to the weakened bonds and increased phonon anharmonicity due to their anti-bonding valence bands. Our results provide chemical intuitions to understand lattice dynamics in crystals and open up a convenient venue towards searching for materials with an intrinsically low lattice thermal conductivity.

cond-mat.mtrl-sci↗

arXiv2023

Significant Phonon Drag Effect in Wide Bandgap GaN and AlN

A thorough understanding of electrical and thermal transport properties of group-III nitride semiconductors is essential for their electronic and thermoelectric applications. Despite extensive previous studies, these transport properties were typically calculated without considering the nonequilibrium coupling effect between electrons and phonons, which can be particularly strong in group-III nitride semiconductors due to the high electric fields and high heat currents in devices based on them. In this work, we systematically examine the phonon drag effect, namely the momentum exchange between nonequilibrium phonons and electrons, and its impact on charge mobility and Seebeck coefficient in GaN and AlN by solving the fully coupled electron and phonon Boltzmann transport equations with ab initio scattering parameters. We find that, even at room temperature, the phonon drag effect can significantly enhance mobility and Seebeck coefficient in GaN and AlN, especially at higher carrier concentrations. Furthermore, we show that the phonon drag contribution to mobility and Seebeck coefficient scale differently with the carrier concentration and we highlight a surprisingly important contribution to the mobility enhancement from the polar optical phonons. We attribute both findings to the distinct mechanisms the phonon drag affects mobility and Seebeck coefficient. Our study advances the understanding of the strong phonon drag effect on carrier transport in wide bandgap GaN and AlN and gives new insights into the nature of coupled electron-phonon transport in polar semiconductors.

cond-mat.mtrl-sci↗

arXiv2023

Indirect Exchange Interaction Leads to Large Lattice Contribution to Magnetocaloric Entropy Change

Materials with a large magnetocaloric response are highly desirable for magnetic cooling applications. It is suggested that a strong spin-lattice coupling tends to generate a large magnetocaloric effect, but no microscopic mechanism has been proposed. In this work, we use spin lattice dynamics simulation to examine the lattice contribution to the magnetocaloric entropy change in bcc iron (Fe) and hcp gadolinium (Gd) with exchange interaction parameters determined from ab initio calculations. We find that indirect Ruderman Kittel Kasuya Yosida (RKKY) exchange interaction in hcp Gd leads to longer range spin lattice coupling and more strongly influences the low frequency long wavelength phonons. This results in a higher lattice contribution towards the total magnetocaloric entropy change as compared to bcc Fe with short range direct exchange interactions. Our analysis provides a framework for understanding the magnetocaloric effect in magnetic materials with strong spin lattice couplings. Our finding suggests that long range indirect RKKY type exchange gives rise to a larger lattice contribution to the magnetocaloric entropy change and is, thus, beneficial for magnetocaloric materials.

cond-mat.mtrl-sci↗

arXiv2023

Virtual Node Graph Neural Network for Full Phonon Prediction

The structure-property relationship plays a central role in materials science. Understanding the structure-property relationship in solid-state materials is crucial for structure design with optimized properties. The past few years witnessed remarkable progress in correlating structures with properties in crystalline materials, such as machine learning methods and particularly graph neural networks as a natural representation of crystal structures. However, significant challenges remain, including predicting properties with complex unit cells input and material-dependent, variable-length output. Here we present the virtual node graph neural network to address the challenges. By developing three types of virtual node approaches - the vector, matrix, and momentum-dependent matrix virtual nodes, we achieve direct prediction of $Γ$-phonon spectra and full dispersion only using atomic coordinates as input. We validate the phonon bandstructures on various alloy systems, and further build a $Γ$-phonon database containing over 146,000 materials in the Materials Project. Our work provides an avenue for rapid and high-quality prediction of phonon spectra and bandstructures in complex materials, and enables materials design with superior phonon properties for energy applications. The virtual node augmentation of graph neural networks also sheds light on designing other functional properties with a new level of flexibility.

cond-mat.dis-nn↗

arXiv2022

Impact of photoexcitation on secondary electron emission: a Monte Carlo study

Understanding the transport of photogenerated charge carriers in semiconductors is crucial for applications in photovoltaics, optoelectronics and photo-detectors. While recent experimental studies using scanning ultrafast electron microscopy (SUEM) have demonstrated that the local change in the secondary electron emission induced by photoexcitation enables direct visualization of the photocarrier dynamics in space and time, the origin of the corresponding image contrast still remains unclear. Here, we investigate the impact of photoexcitation on secondary electron emissions from semiconductors using a Monte Carlo simulation aided by time-dependent density functional theory (TDDFT). Particularly, we examine two photo-induced effects: the generation of photo-carriers in the sample bulk, and the surface photovoltage (SPV) effect. Using doped silicon as a model system and focusing on primary electron energies below 1 keV, we found that both the hot photocarrier effect immediately after photoexcitation and the SPV effect play dominant roles in changing the secondary electron yield (SEY), while the distribution of photocarriers in the bulk leads to a negligible change in SEY. Our work provides insights into electron-matter interaction under photo-illumiation and paves the way towards a quantitative interpretation of the SUEM contrasts.

cond-mat.mtrl-sci↗

arXiv2022

Mapping the Pathways of Photo-induced Ion Migration in Organic-inorganic Hybrid Halide Perovskites

Organic-inorganic hybrid perovskites (OIHPs) exhibiting exceptional photovoltaic and optoelectronic properties are of fundamental and practical interest, owing to their tunability and low manufacturing cost. For practical applications, however, challenges such as material instability and the photocurrent hysteresis occurring in perovskite solar cells under light exposure need to be understood and addressed. While extensive investigations have suggested that ion migration is a plausible origin of these detrimental effects, detailed understanding of the ion migration pathways remains elusive. Here, we report the characterization of photo-induced ion migration in OIHPs using \textit{in situ} laser illumination inside a scanning electron microscope, coupled with secondary electron imaging, energy-dispersive X-ray spectroscopy and cathodoluminescence with varying primary electron energies. Using methylammonium lead iodide (MAPbI$_3$), formamidinium lead iodide (FAPbI$_3$) and hybrid formamidinium-methylammonium lead iodide as model systems, we observed photo-induced long-range migration of halide ions over hundreds of micrometers and elucidated the transport pathways of various ions both near the surface and inside the bulk of the OIHPs, including a surprising finding of the vertical migration of lead ions. Our study provides insights into ion migration processes in OIHPs that can aid OIHP material design and processing in future applications.

physics.app-ph↗

arXiv2022

Egret Swarm Optimization Algorithm: An Evolutionary Computation Approach for Model Free Optimization

A novel meta-heuristic algorithm, Egret Swarm Optimization Algorithm (ESOA), is proposed in this paper, which is inspired by two egret species' (Great Egret and Snowy Egret) hunting behavior. ESOA consists of three primary components: Sit-And-Wait Strategy, Aggressive Strategy as well as Discriminant Conditions. The performance of ESOA on 36 benchmark functions as well as 2 engineering problems are compared with Particle Swarm Optimization (PSO), Genetic Algorithm (GA), Differential Evolution (DE), Grey Wolf Optimizer (GWO), and Harris Hawks Optimization (HHO). The result proves the superior effectiveness and robustness of ESOA. The source code used in this work can be retrieved from https://github.com/Knightsll/Egret_Swarm_Optimization_Algorithm; https://ww2.mathworks.cn/matlabcentral/fileexchange/115595-egret-swarm-optimization-algorithm-esoa.

cs.NE↗

arXiv2022

Persistent hot carrier diffusion in boron arsenide single crystals imaged by ultrafast electron microscopy

Cubic boron arsenide (BAs) is promising for microelectronics thermal management due to its high thermal conductivity. Recently, its potential as an optoelectronic material is also being explored. However, it remains challenging to measure its photocarrier transport properties due to small sizes of available high-quality crystals. Here, we use scanning ultrafast electron microscopy (SUEM) to directly visualize the diffusion of photoexcited charge carriers in BAs single crystals. Surprisingly, we observed ambipolar diffusion at low optical fluence with persistent hot carrier dynamics for above 200 picoseconds, which can be attributed to the large frequency gap between acoustic and optical phonons, the same feature that is responsible for the high thermal conductivity. At higher optical fluence, we observed spontaneous electron-hole separation. Our results show BAs is an attractive optoelectronic material combining high thermal conductivity and excellent photocarrier transport properties. Our study also demonstrates the capability of SUEM to probe photocarrier transport in emerging materials.

cond-mat.mtrl-sci↗

arXiv2021

Tutorial: Characterizing Microscale Energy Transport in Materials with Transient Grating Spectroscopy

Microscale energy transport processes are crucial in microelectronics, energy harvesting devices, and emerging quantum materials. To study these processes, methods that can probe transport with conveniently tunable length scales are highly desirable. Transient grating spectroscopy (TGS) is such a tool that can monitor microscale energy transport processes associated with various fundamental energy carriers including electrons, phonons, and spins. Having been developed and applied for a long time in the chemistry community, TGS has regained popularity recently in studying different transport regimes in solid-state materials. In this Tutorial, we provide an in-depth discussion of the operational principle and instrumentation details of a modern heterodyne TGS configuration from a practitioner's point of view. We further review recent applications of TGS in characterizing microscale transport of heat, charge, spin, and acoustic waves, with an emphasis on thermal transport.

cond-mat.mtrl-sci↗