arXiv subjects

Zhun-Yong Ong

Publications and source records attributed to Zhun-Yong Ong.

At least 19 recordsLinked to original sources

arXiv2026

Tunable phononic transparency and opacity with isotopic defects

In an isotopically disordered harmonic chain, phonon transmission attenuates exponentially with distance because of multiple scattering by the isotopic defects. We propose a simple and systematic method, which is based on the static structure factor, for arranging the isotopic defects to suppress or enhance phonon scattering within a targeted frequency window (TFW), resulting in frequency-selective maximization or minimization of phonon transmission. The phononic transparency and opacity effects are demonstrated numerically from the changes in the transmission coefficient and the phonon inverse participation ratio. We briefly discuss how the underlying concept can be extended to the design of aperiodic superlattices to improve or block phononic transmission and control coherent phonon transport.

cond-mat.dis-nn↗

arXiv2024

Exact scattering cross section for lattice-defect scattering of phonons using the atomistic Green's function method

The use of structurally complex lattice defects, such as functional groups, embedded nanoparticles, and nanopillars, to generate phonon scattering is a popular approach in phonon engineering for thermoelectric applications. However, the theoretical treatment of this scattering phenomenon remains a formidable challenge, especially with regard to the determination of the scattering cross sections and rates associated with such lattice defects. Using the extended atomistic Green's function (AGF) method, we describe how the numerically exact mode-resolved scattering cross section $σ$ can be computed for a phonon scattered by a single lattice defect. We illustrate the generality and utility of the AGF-based treatment with two examples. In the first example, we treat the isotopic scattering of phonons in a harmonic chain of atoms . In the second example, we treat the more complex problem of phonon scattering in a carbon nanotube (CNT) containing an encapsulated C60 molecule which acts as a scatterer of the CNT phonons. The application of this method can enable a more precise characterization of lattice-defect scattering and result in a more controlled use of nanostructuring and lattice defects in phonon engineering for thermoelectric applications.

cond-mat.mtrl-sci↗

arXiv2024

Effect of boundary roughness on the attenuation of specular phonon reflection in graphene

The reduced phonon specularity $p$ from boundary roughness scattering plays a major role in the lower thermal conductivity in semiconducting and insulating nanowires and films. Although the well-known Ziman formula $p=\exp(-4σ^{2}q_{x}^{2})$, where $σ$ and $q_{x}$ denote the root-mean-square boundary roughness and the normal component of the incident phonon wave vector, respectively, and its variants are commonly used in the literature to estimate how roughness attenuates $p$, their validity and accuracy remain poorly understood, especially when the effects of mode conversion cannot be ignored. In this paper, we investigate the accuracy and validity of the more general Ogilvy formula, from which the Ziman formula is derived, by comparing its predictions to the $p$ values computed from Atomistic Green's Function (AGF) simulations for an ensemble of rough boundaries in single-layer graphene. The effects of phonon dispersion, incident angle, polarization, mode conversion, and correlation length are analyzed. Our results suggest that the Ogilvy formula is remarkably accurate for $0<q_{x}<\fracπ{4σ}$ when the lateral correlation length $L$ is large or the phonon is at normal incidence. At large $q_{x}$ in the short-wavelength limit, the $q_{x}$-dependence of $p$ becomes significantly weaker. In the large-$L$ limit, the numerical results suggest the existence of a minimum $p$ for short-wavelength phonons, given by $p\sim p_{0}\exp(-π^{2}/4)$, where $p_{0}$ is the baseline specularity for the ideal boundary.

cond-mat.mes-hall↗

arXiv2023

Control of wave scattering for robust coherent transmission in a disordered medium

The spatial structure of the inhomogeneity in a disordered medium determines how waves scatter and propagate in it. We present a theoretical model of how the Fourier components of the disorder control wave scattering in a two-dimensional disordered medium, by analyzing the disordered Green's function for scalar waves. By selecting a set of Fourier components with the appropriate wave vectors, we can enhance or suppress wave scattering to filter out unwanted waves and allow the robust coherent transmission of waves at specific angles and wavelengths through the disordered medium. Based on this principle, we propose an approach for creating selective transparency, band gaps and anisotropy in disordered media. This approach is validated by direct numerical simulations of coherent wave transmission over a wide range of incident angles and frequencies and can be experimentally realized in disordered photonic crystals. Our approach, which requires neither nontrivial topological wave properties nor a non-Hermitian medium, creates opportunities for exploring a broad range of wave phenomena in disordered systems.

physics.optics↗

arXiv2023

The Atomistic Green's Function method for acoustic and elastic wave-scattering problems

In this paper, we present a powerful method (Atomistic Green's Function, AGF) for calculating the effective Hamiltonian of acoustic and elastic wave-scatterers. The ability to calculate the effective Hamiltonian allows for the study of scattering problems in infinite systems without the introduction of any artificial truncating boundaries such as perfectly matched layers or Dirichlet to Neumann (DtN) maps. Furthermore, the AGF formalism also allows for the efficient calculation of the Green's function of the scatterer as well as all relevant scattering metrics including reflection and transmission ratios. The formalism presented here is especially suited to scattering problems involving waveguides, phononic crystals, metamaterials, and metasurfaces. We show the application of the method to three scattering problems: scattering from a slab (1D), scattering from a finite phononic crystal (1D), and scattering from defects in a waveguide (2D).

physics.app-ph↗

arXiv2021

Specular transmission and diffuse reflection in phonon scattering at grain boundary

It is widely assumed in the literature that the specularity parameters for phonon transmission (forward scattering) and reflection (backward scattering) at a boundary are identical, i.e., the statistical distributions of the transition probabilities between an incident phonon and the range of outgoing phonon modes are the same for both transmission and reflection. However, it is hypothesized by Li and McGaughey that separate specularity parameters are needed to describe the behavior of transmitted and reflected phonons in superlattices and polycrystalline materials correctly. We test this hypothesis by analyzing the mode-resolved specularity parameters computed separately for transmission and reflection processes at a graphene grain boundary. Our results show that backward scattering is considerably more diffuse than forward scattering at most frequencies and polarizations, providing strong evidence for Li and McGaughey's hypothesis, and shed new light on how surfaces and interfaces modify phonon transport within and between domains in nanostructured materials.

cond-mat.mes-hall↗

arXiv2021

The role of flexural coupling in heat dissipation from a two-dimensional layered material to its hexagonal boron nitride substrate

Understanding the limits of phononic heat dissipation from a two-dimensional layered material (2DLM) to its hexagonal boron nitride (h-BN) substrate and how it varies with the structure of the 2DLM is important for the design and thermal management of h-BN-supported nanoelectronic devices. We formulate an elasticity-based theory to model the phonon-mediated heat dissipation between a 2DLM and its h-BN substrate. By treating the h-BN substrate as a semi-infinite stack of harmonically coupled thin plates, we obtain semi-analytical expressions for the thermal boundary conductance (TBC) and interfacial phonon transmission spectrum. We evaluate the temperature-dependent TBC of the $N$-layer 2DLM (graphene or MoS$_{2}$) on different common substrates (h-BN vs. a-SiO$_{2}$) at different values of $N$. The results suggest that h-BN is substantially more effective for heat dissipation from MoS$_{2}$ than a-SiO$_{2}$ especially at large $N$. To understand the limitations of the our stack model, we also compare its predictions in the $N=\infty$ limit to those of the more exact Atomistic Green's Function model for the graphite-BN and molybdenite-BN interfaces. Our stack model provides clear insights into the key role of the flexural modes in the TBC and how the anisotropic elastic properties of h-BN affect heat dissipation.

cond-mat.mes-hall↗

arXiv2021

Complementary local-global approach for phonon mode connectivities

Sorting and assigning phonon branches (e.g., longitudinal acoustic) of phonon modes is important for characterizing the phonon bands of a crystal and the determination of phonon properties such as the Grüneisan parameter and group velocity. To do this, the phonon band indices (including the longitudinal and transverse acoustic) have to be assigned correctly to all phonon modes across a path or paths in the Brillouin zone. As our solution to this challenging problem, we propose a computationally efficient and robust two-stage hybrid method that combines two approaches with their own merits. The first is the perturbative approach in which we connect the modes using degenerate perturbation theory. In the second approach, we use numerical fitting based on least-squares fits to circumvent local connectivity errors at or near exact degenerate modes. The method can be easily generalized to other condensed matter problems involving Hermitian matrix operators such as electronic bands in tight-binding Hamiltonians or in a standard density-functional calculation, and photonic bands in photonic crystals.

cond-mat.mtrl-sci↗

arXiv2021

Theoretical analysis of thermal boundary conductance of MoS2-SiO2 and WS2-SiO2 interface

Understanding the physical processes involved in interfacial heat transfer is critical for the interpretation of thermometric measurements and the optimization of heat dissipation in nanoelectronic devices that are based on transition metal dichalcogenide (TMD) semiconductors. We model the phononic and electronic contributions to the thermal boundary conductance (TBC) variability for the MoS$_{2}$-SiO$_{2}$ and WS$_{2}$-SiO$_{2}$ interface. A phenomenological theory to model diffuse phonon transport at disordered interfaces is introduced and yields $G$=13.5 and 12.4 MW/K/m$^{2}$ at 300 K for the MoS$_{2}$-SiO$_{2}$ and WS$_{2}$-SiO$_{2} $ interface, respectively. We compare its predictions to those of the coherent phonon model and find that the former fits the MoS$_{2}$-SiO$_{2}$ data from experiments and simulations significantly better. Our analysis suggests that heat dissipation at the TMD-SiO$_{2}$ interface is dominated by phonons scattered diffusely by the rough interface although the electronic TBC contribution can be significant even at low electron densities ($n\leq10^{12}$ cm$^{-2}$) and may explain some of the variation in the experimental TBC data from the literature. The physical insights from our study can be useful for the development of thermally aware designs in TMD-based nanoelectronics.

cond-mat.mes-hall↗

arXiv2020

Gate-tunable cross-plane heat dissipation in single-layer transition metal dichalcogenides

Efficient heat dissipation to the substrate is crucial for optimal device performance in nanoelectronics. We develop a theory of electronic thermal boundary conductance (TBC) mediated by remote phonon scattering for the single-layer transition metal dichalcogenide (TMD) semiconductors MoS$_{2}$ and WS$_{2}$, and model their electronic TBC with different dielectric substrates (SiO$_{2}$, HfO$_{2}$ and Al$_{2}$O$_{3}$). Our results indicate that the electronic TBC is strongly dependent on the electron density, suggesting that it can be modulated by the gate electrode in field-effect transistors, and this effect is most pronounced with Al$_{2}$O$_{3}$. Our work paves the way for the design of novel thermal devices with gate-tunable cross-plane heat-dissipative properties.

cond-mat.mes-hall↗

arXiv2020

Structure-specific, mode-resolved phonon coherence and specularity at graphene grain boundaries

In spite of their importance for understanding phonon transport phenomena in thin films and polycrystalline solids, the effects of boundary roughness scattering on phonon specularity and coherence are poorly understood because there is no general method for predicting their dependence on phonon momentum, frequency, branch and boundary morphology. Using the recently formulated atomistic S-matrix method, we develop a theory of boundary roughness scattering to determine the mode-resolved phonon coherence and specularity parameters from the scattering amplitudes. To illustrate the theory, we apply it to phonon scattering in realistic nonsymmetric graphene grain boundary (GB) models derived from atomic structure predictions. The method is validated by comparing its predictions with frequency-resolved results from lattice dynamics-based calculations. We prove that incoherent scattering is almost perfectly diffusive. We show that phonon scattering at the graphene GB is not diffuse although coherence and specularity are significantly reduced for long-wavelength flexural acoustic phonons. Our approach can be generalized to other atomistic boundary models.

cond-mat.mes-hall↗

arXiv2019

Energy dissipation in van der Waals two-dimensional devices

Understanding the physics underlying energy dissipation is necessary for the effective thermal management of devices based on two-dimensional (2D) materials and requires insights into the interplay between heat generation and diffusion in such materials. We review the microscopic mechanisms that govern Joule heating and energy dissipation processes in 2D materials such as graphene, black phosphorus and semiconducting transition metal dichalcogenides. We discuss the processes through which non-equilibrium charge carriers, created either transiently through photoexcitation or at steady state by a large electric field, undergo energy relaxation with the lattice and the substrate We also discuss how these energy dissipation processes are affected by the device configuration (heterostructure, substrate material including hexagonal boron nitride, etc) as the use of different substrates, encapsulation, disorder, etc can introduce or remove scattering processes that change the energy relaxation pathways. Finally, we discuss how the unique carrier scattering dynamics in graphene-based vdW heterostructures can be exploited for optoelectronic applications in light emission and photodetection.

cond-mat.mes-hall↗

arXiv2018

Atomistic S-matrix method for numerical simulation of phonon reflection, transmission and boundary scattering

The control of phonon scattering by interfaces is critical to the manipulation of heat conduction in composite materials and semiconducting nanostructures. However, one of the factors limiting our understanding of elastic phonon scattering is the lack of a computationally efficient approach for describing the phenomenon in a manner that accounts for the atomistic configuration of the interface and the exact bulk phonon dispersion. Building on the atomistic Green's function (AGF) technique for ballistic phonon transport, we formulate an atomistic S-matrix method that treats bulk phonon modes as the scattering channels and can determine the numerically exact scattering amplitudes for individual two-phonon processes, enabling a highly detailed analysis of the phonon transmission and reflection spectrum as well as the directional dependence of the phonon scattering specularity. Explicit formulas for the individual phonon reflection, absorption and transmission coefficients are given in our formulation. This AGF-based S-matrix approach is illustrated through the investigation of: (1) phonon scattering at the junction between two isotopically different but structurally identical carbon nanotubes, and (2) phonon boundary scattering at the zigzag and armchair edges in graphene. In particular, we uncover the role of edge chirality on phonon scattering specularity and explain why specularity is reduced for the ideal armchair edge. The application of the method can shed new light on the relationship between phonon scattering and the atomistic structure of interfaces.

cond-mat.mes-hall↗

arXiv2018

Tutorial: Concepts and numerical techniques for modeling individual phonon transmission at interfaces

At the nanoscale, thermal transport across the interface between two lattice insulators can be described by the transmission of bulk phonons and depends on the crystallographic structure of the interface and the bulk crystal lattice. In this tutorial, we give an account of how an extension of the Atomistic Green's Function (AGF) method based on the concept of the Bloch matrix can be used to model the transmission of individual phonon modes and allow us to determine the wavelength and polarization dependence of the phonon transmission. Within this framework, we can explicitly establish the relationship between the phonon transmission coefficient and dispersion. Details of the numerical methods used in the extended AGF method are provided. To illustrate how the extended AGF method can be applied to yield insights into individual phonon transmission, we study the (16,0)/(8,0) carbon nanotube intramolecular junction. The method presented here sheds light on the modal contribution to interfacial thermal transport between solids.

cond-mat.mes-hall↗

arXiv2017

Thickness-dependent Kapitza resistance in multilayered graphene and other two-dimensional crystals

The Kapitza or thermal boundary resistance (TBR), which limits heat dissipation from a thin film to its substrate, is a major factor in the thermal management of ultrathin nanoelectronic devices and is widely assumed to be a property of only the interface. However, data from experiments and molecular dynamics simulations suggest that the TBR between a multilayer 2-dimensional (2D) crystal and its substrate decreases with increasing film thickness. To explain this thickness dependence, we generalize the recent theory for single-layer 2D crystals by Ong, Cai and Zhang [Phys. Rev. B 94, 165427 (2016)], which is derived from the theory by Persson, Volokitin, and Ueba [J. Phys.: Condens. Matter 23, 045009 (2011)], and use it to evaluate the TBR between bare $N$-layer graphene and SiO$_{2}$. Our calculations reproduce quantitatively the TBR thickness dependence seen in experiments and simulations as well as its asymptotic convergence, and predict that the low-temperature TBR scales as $T^{-4}$ in few-layer graphene. Analysis of the interfacial transmission coefficient spectrum shows that the TBR reduction in few-layer graphene is due to the additional contribution from higher flexural phonon branches. Our theory sheds light on the role of flexural phonons in substrate-directed heat dissipation and provides the framework for optimizing the thermal management of multilayered 2D devices.

cond-mat.mtrl-sci↗

arXiv2017

Analyzing the Carrier Mobility in Transition-metal Dichalcogenide MoS2 Field-effect Transistors

Transition-metal dichalcogenides (TMDCs) are important class of two-dimensional (2D) layered materials for electronic and optoelectronic applications, due to their ultimate body thickness, sizable and tunable bandgap, and decent theoretical room-temperature mobility of hundreds to thousands cm2/Vs. So far, however, all TMDCs show much lower mobility experimentally because of the collective effects by foreign impurities, which has become one of the most important limitations for their device applications. Here, taking MoS2 as an example, we review the key factors that bring down the mobility in TMDC transistors, including phonons, charged impurities, defects, and charge traps. We introduce a theoretical model that quantitatively captures the scaling of mobility with temperature, carrier density and thickness. By fitting the available mobility data from literature over the past few years, we are able to obtain the density of impurities and traps for a wide range of transistor structures. We show that interface engineering such as oxide surface passivation, high-k dielectrics and BN encapsulation could effectively reduce the impurities, leading to improved device performances. For few-layer TMDCs, we analytically model the lopsided carrier distribution to elucidate the experimental increase of mobility with the number of layers. From our analysis, it is clear that the charge transport in TMDC samples is a very complex problem that must be handled carefully. We hope that this Review can provide new insights and serve as a starting point for further improving the performance of TMDC transistors.

cond-mat.mtrl-sci↗

arXiv2016

Transport and localization in a topological phononic lattice with correlated disorder

Recently proposed classical analogs of topological insulators in phononic lattices have the advantage of much more accessible experimental realization as compared to conventional materials. Drawn to their potential practical structural applications, we investigate how disorder, which is generically non-negligible in macroscopic realization, can attenuate the topologically protected edge (TPE) modes that constitute robust transmitting channels at zero disorder. We simulate the transmission of phonon modes in a quasi-one-dimensional classical lattice waveguide with mass disorder, and show that the TPE mode transmission remains highly robust ($Ξ\sim1$) in the presence of uncorrelated disorder, but diminishes when disorder is spatially correlated. This reduction in transmittance is attributed to the Anderson localization of states within the mass disorder domains. By contrast, non-TPE channels exhibit qualitatively different behavior, with spatial correlation in the mass disorder leading to significant transmittance reduction (enhancement) at low (high) frequencies. Our results demonstrate how topologically protected edge modes drastically modify the effect of spatial correlation on mode localization.

cond-mat.mes-hall↗

arXiv2016

Theory of substrate-directed heat dissipation for single-layer graphene and other two-dimensional crystals

We present a theory of the phononic thermal (Kapitza) resistance at the interface between graphene or another single-layer two-dimensional (2D) crystal (e.g. MoS$_{2}$) and a flat substrate, based on a modified version of the cross-plane heat transfer model by Persson, Volokitin and Ueba [J. Phys.: Condens. Matter 23, 045009 (2011)]. We show how intrinsic flexural phonon damping is necessary for obtaining a finite Kapitza resistance and also generalize the theory to encased single-layer 2D crystals with a superstrate. We illustrate our model by computing the thermal boundary conductance (TBC) for bare and SiO$_{2}$-encased single-layer graphene and MoS$_{2}$ on a SiO$_{2}$ substrate, using input parameters from first-principles calculation. The estimated room temperature TBC for bare (encased) graphene and MoS$_{2}$ on SiO$_{2}$ are 34.6 (105) and 3.10 (5.07) MWK$^{-1}$m$^{-2}$, respectively. The theory predicts the existence of a phonon frequency crossover point, below which the low-frequency flexural phonons in the bare 2D crystal do not dissipate energy efficiently to the substrate. We explain within the framework of our theory how the encasement of graphene with a top SiO$_{2}$ layer introduces new low-frequency transmission channels which significantly reduce the graphene-substrate Kapitza resistance. We emphasize that the distinction between bare and encased 2D crystals must be made in the analysis of cross-plane heat dissipation to the substrate.

cond-mat.mes-hall↗