arXiv subjects

Hangbo Zhou

Publications and source records attributed to Hangbo Zhou.

13 recordsLinked to original sources

arXiv2026

Nonlocal Electrostatic Origin of Schottky-Barrier Variability in 2D Contacts

Electrical contacts often limit the performance of atomically thin semiconductor devices. The Schottky barrier height (SBH) is conventionally treated as a local interface property, yet reported values for the same metal/2D-semiconductor contact vary by hundreds of meV. Here we show that, in top contacts, the effective SBH exhibits a pronounced nonlocal electrostatic dependence on defects near the contact edge, beyond the conventional local interface framework. A nonlocal electrostatic model, supported by density-functional-theory-based transport calculations for Ti--MoS$_2$ and Au--MoS$_2$, captures the large, metal-dependent variations in SBH as a function of defect position relative to the contact edge. These results provide a unified explanation for the longstanding variability in experimentally extracted SBHs and establish nonlocal electrostatics, mediated by edge-proximal defects, as a key mechanism governing carrier injection in 2D contacts.

cond-mat.mtrl-sci↗

arXiv2022

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 hetero-junction: A first-principles study

Using DFT calculations, we investigate the effects of the type, location, and density of point defects in monolayer MoS2 on electronic structures and Schottky barrier heights (SBH) of Au/MoS2 heterojunction. Three types of point defects in monolayer MoS2, that is, S monovacancy, S divacancy and MoS (Mo substitution at S site) antisite defects, are considered. The following findings are revealed: (1) The SBH for the monolayer MoS2 with defects is universally higher than that for its defect-free counterpart. (2) S divacancy and MoS antisite defects increase the SBH to a larger extent than S monovacancy. (3) A defect located in the inner sublayer of MoS2, which is adjacent to Au substrate, increases the SBH to a larger extent than that in the outer sublayer of MoS2. (4) An increase in defect density increases the SBH. These findings indicate a large variation of SBH with the defect type, location, and concentration. We also compare our results with previously experimentally measured SBH for Au/MoS2 contact and postulate possible reasons for the large differences among existing experimental measurements and between experimental measurements and theoretical predictions. The findings and insights revealed here may provide practice guidelines for modulation and optimization of SBH in Au/MoS2 and similar heterojunctions via defect engineering.

cond-mat.mtrl-sci↗

arXiv2022

Anharmonic quantum thermal transport across a van der Waals interface

We investigate the anharmonic phonon scattering across a weakly interacting interface by developing a quantum mechanics-based theory. We find that the contribution from anharmonic three-phonon scatterings to interfacial thermal conductance can be cast into Landauer formula with transmission function being temperature-dependent. Surprisingly, in the weak coupling limit, the transmission due to anharmonic phonon scattering is unbounded with increasing temperature, which is physically impossible for two-phonon processes. We further reveal that the anharmonic contribution in a real heterogeneous interface (e.g., between graphene and monolayer molybdenum disulfide) can dominate over the harmonic process even at room temperature, highlighting the important role of anharmonicity in weakly interacting heterogeneous systems.

cond-mat.mes-hall↗

arXiv2022

Effects of high order interatomic potential on elastic phonon scatterings

Interatomic potentials beyond quadratic order provide scattering sources for phonon transport in lattice. By using a weakly-interacting interface model, we investigated the relation between the order of interatomic potential and the multiple-phonon scattering process. We find that high order interatomic potential not only causes multiple-phonon scattering processes, but also has significant impacts on elastic phonon scattering processes. Using fourth order potential as an example, we show that it can significantly affects elastic phonon scatterings, through the formation of localized phonons. Such impact is closely related to the correlations of interfacial atoms and it becomes more significant with increasing temperature. Our work suggests that it is insufficient to consider only quadratic potential to investigate elastic phonon transport.

cond-mat.mtrl-sci↗

arXiv2019

Three-terminal interface as a thermoelectric generator beyond Seebeck effect

We investigate thermoelectric transport through interfaces with inelastic scatterings by developing a quantum theory, which has been extensively validated by existing theories. We find that under temperature bias, while a two-terminal conductor-insulator interface behaves only as a thermal resistor, a three-terminal conductor-insulator-conductor interface can function as an electricity generator caused by phonon-mediated electron scatterings with heat-charge current separation. Unlike conventional thermoelectrics which is a property of a bulk caused by the Seebeck effect, this thermoelectric behavior is a property of an interface driven by electron-phonon scatterings.

cond-mat.mes-hall↗

arXiv2018

General Theories and Features for Interfacial Thermal Transport

A clear understanding and proper control of interfacial thermal transport is important in nanoscale device. In this review, we first discuss the theoretical methods to handle the interfacial thermal transport problem, such as the macroscopic model, molecular dynamics, lattice dynamics and modern quantum transport theories. Then we discuss various effects that can significantly affect the interfacial thermal transport, such as the formation of chemical bonds at interface, defects and interface roughness, strain and substrates, atomic species and mass ratios, structural orientations. Then importantly, we analyze the role of inelastic scatterings at the interface, and discuss its application in thermal rectifications. Finally, the challenges and promising directions are discussed.

cond-mat.mes-hall↗

arXiv2017

Superior lattice thermal conductance of single layer borophene

By way of the nonequilibrium Green's function simulations and first principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, possesses an extraordinarily high lattice thermal conductance in the ballistic transport regime, which even exceeds graphene. In addition to the obvious reasons of light mass and strong bonding of boron atoms, the superior thermal conductance is mainly rooted in its strong structural anisotropy and unusual phonon transmission. For low-frequency phonons, the phonon transmission within borophene is nearly isotropic, similar to that of graphene. For high frequency phonons, however, the transmission is one dimensional, that is, all the phonons travel in one direction, giving rise to its ultrahigh thermal conductance. The present study suggests that borophene is promising for applications in efficient heat dissipation and thermal management, and also an ideal material for revealing fundamentals of dimensionality effect on phonon transport in ballistic regime.

cond-mat.mtrl-sci↗

arXiv2016

Phonon transport in a one-dimensional harmonic chain with long-range interaction and mass disorder

Atomic mass and interatomic interaction are the two key quantities that significantly affect the heat conduction carried by phonons. Here, we study the effects of long-range (LR) interatomic interaction and mass-disorder on the phonon transport in a one-dimensional harmonic chain withup to 10^5 atoms. We find that while LR interaction reduces the transmission of low frequency phonons, it enhances the transmission of high frequency phonons by suppressing the localization effects caused by mass disorder. Therefore, long-range interaction is able to boost heat conductance in the high temperature regime or in the large size regime, where the high frequency modes are important.

cond-mat.mes-hall↗

arXiv2016

Quantum thermal transport in stanene

By way of the non-equilibrium Green's function simulations and analytical expressions, the quantum thermal conductance of stanene is studied. We find that, due to the existence of Dirac fermion in stanene, the ratio of electron thermal conductance and electric conductance becomes a chemical-potential-dependent quantity, violating the Wiedemann-Franz law. This finding is applicable to any two-dimensional (2D) materials that possess massless Dirac fermions. In strong contrast to the negligible electronic contribution in graphene, surprisingly, the electrons and phonons in stanene carry a comparable heat current. The unusual behaviours in stanene widen our knowledge of quantum thermal transport in 2D materials.

cond-mat.mtrl-sci↗

arXiv2015

Boosting thermoelectric efficiency using time-dependent control

Thermoelectric efficiency is defined as the ratio of power delivered to the load of a device to the rate of heat flow from the source. Till date, it has been studied in presence of thermodynamic constraints set by the Onsager reciprocal relation and the second law of thermodynamics that severely bottleneck the thermoelectric efficiency. In this study, we propose a pathway to bypass these constraints using a time-dependent control and present a theoretical framework to study dynamic thermoelectric transport in the far from equilibrium regime. The presence of a control yields the sought after substantial efficiency enhancement and importantly a significant amount of power supplied by the control is utilised to convert the wasted-heat energy into useful-electric energy. Our findings are robust against nonlinear interactions and suggest that external time-dependent forcing, which can be incorporated with existing devices, provides a beneficial scheme to boost thermoelectric efficiency.

cond-mat.mes-hall↗

arXiv2015

Effects of electron-phonon interaction on thermal and electrical transport through molecular nano-conductors

The topic of this review is the effects of electron-phonon interaction (EPI) on the transport properties of molecular nano-conductors. A nano-conductor connects to two electron leads and two phonon leads, possibly at different temperatures or chemical potentials. The EPI appears only in the nano-conductor. We focus on its effects on charge and energy transport. We introduce three approaches. For weak EPI, we use the nonequilibrium Green's function method to treat it perturbatively. We derive the expressions for the charge and heat currents. For weak system-lead couplings, we use the quantum master equation approach. In both cases, we use a simple single level model to study the effects of EPI on the system's thermoelectric transport properties. It is also interesting to look at the effect of currents on the dynamics of the phonon system. For this, we derive a semi-classical generalized Langevin equation to describe the nano-conductor's atomic dynamics, taking the nonequilibrium electron system, as well as the rest of the atomic degrees of freedom as effective baths. We show simple applications of this approach to the problem of energy transfer between electrons and phonons.

cond-mat.mes-hall↗

arXiv2015

Thermoelectric transport through a quantum nanoelectromechanical system and its backaction

We present a comprehensive study of thermoelectric transport properties of a quantum nanoelectromechanical system (NEMS) described by a single-electron-transistor (SET) coupled to a quantum nanomechanical resonator (NR). The effects of a quantum NR on the electronic current are investigated with special emphasis on how the SET-NR coupling strength plays a role in such a NEMS. We find that the SET-NR coupling is not only able to suppress or enhance the thermoelectric current but can also switch its direction. The effect of the NR on the thermoelectric coefficients of the SET are studied and we find that even a small SET-NR coupling could dramatically suppress the figure of merits ZT . Lastly, we investigate the backaction of electronic current on the NR and possible routes of heating or cooling the NR are discussed. We find that by appropriately tuning the gate voltage the backaction can be eliminated, which could find possible applications to enhance the sensitivity of detection devices.

cond-mat.mes-hall↗

arXiv2014

Improved Dyson series expansion for steady-state quantum transport beyond the weak coupling limit - divergences and resolution

We present a general theory to calculate the steady-state heat and electronic currents for nonlinear systems using a perturbative expansion in the system-bath coupling. We explicitly demonstrate that using the truncated Dyson-series leads to divergences in the steady-state limit, thus making it impossible to be used for actual applications. In order to resolve the divergences we propose a unique choice of initial-condition for the reduced density matrix, which removes the divergences at each order. Our approach not only allows us to use the truncated Dyson-series, with a reasonable choice of initial condition, but also gives the expected result that the steady-state solutions should be independent of initial preparations. Using our improved Dyson series we evaluate the heat and electronic currents upto fourth-order in system-bath coupling, a considerable improvement over the standard quantum master equation techniques. We then numerically corroborate our theory for archetypal settings of linear systems using the exact nonequilibrium Green's function approach. Lastly, to demonstrate the advantage of our approach we deal with the nonlinear spin-boson model to evaluate heat current upto fourth-order and find signatures of cotunnelling process.

cond-mat.stat-mech↗