arXiv subjects

Heyuan Zhu

Publications and source records attributed to Heyuan Zhu.

At least 19 recordsLinked to original sources

arXiv2023

Non-Hermitian Optical Parametric Systems with Anti-parity-time Symmetry

The continuous advancements in ultrafast lasers, characterized by high pulse energy, great average power, and ultrashort pulse duration, have opened up new frontiers and applications in various fields such as high-energy-density science. In this study, we investigated the implementation of non-Hermitian nonlinear parametric amplification by introducing anti-parity-time (anti-PT) symmetry to three-wave interaction processes. By exploring the parameter space defined by the coupling coefficient, phase mismatch, and absorption, we categorized the behavior of the non-Hermitian optical parametric system into four distinct quadrants, representing unbroken/broken anti-PT symmetry and amplification/attenuation, and amplification-attenuation boundaries and exceptional lines can be observed in such parametric space. Through simulations of the dynamical behavior of the interacting waves, we demonstrated the rich evolutions of the signal and idler waves in systems belonging to the respective quadrants and near exceptional points, revealed by the unique performance of eigenmodes. Our findings provide insights into the evaluation of energy flow direction in optical parametric amplification engineering by the directly linked parameter space, which contribute to a deeper understanding of photonics and laser science, potentially leading to new applications in these fields.

physics.optics↗

arXiv2022

High thermoelectric performances in PbP monolayers considering full electron-phonon coupling and four-phonon scattering processes

The band convergence strategy, which improves Seebeck coefficient by inducing multi-valley in bandstructures, has been widely used in thermoelectric performance (TE) enhancing. However, the phonon-assisted intervalley scattering effect is neglected and the mode-selection rules remain unclear. In this work, TE properties for $α$-, $β$- and $γ$-PbP are intestigated under the consideration of full mode-, energy- and momentum-resolved electron-phonon interactions (EPI). The group theory is used to analyze the selection rules for EPI matrix elements. Our calculations reveal that, the intervalley scattering contributes non-trivially to the total carrier relaxation time, and the intervalley scattering can be modulated through crystal symmetry. In addition, the investigation on the thermal properties reveals that four-phonon scattering effect dominates the phonon relaxation processes, since the three-phonon scattering is suppressed due to the significantly large acoustic-optical phonon bandgap in $α$-, $β$- and $γ$-PbP. By considering full EPI effect and high-order phonon scattering processes, the calculated ZT values reach 0.90, 0.24 and 1.25 for $α$-, $β$- and $γ$-PbP, repectively, indicating their promising applications in thermoelectric devices.

cond-mat.mtrl-sci↗

arXiv2020

Towards Accurate Predictions of Carrier Mobilities and Thermoelectric Performances in 2D Materials

The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for two-dimensional (2D) materials, the widely-used models for carrier transport only consider the interactions between electrons and some specific phonon modes, which usually leads to inaccruate predictions of electrons/phonons transport properties. In this work, comprehensive investigations on full electron-phonon couplings and their influences on carrier mobility and thermoelectric performances of 2D group-IV and V elemental monolayers were performed, and we also analyzed in details the selection rules on electron-phonon couplings using group-theory arguments. Our calculations revealed that, for the cases of shallow dopings where only intravalley scatterings are allowed, the contributions from optical phonon modes are significantly larger than those from acoustic phonon modes in group-IV elemental monolayers, and LA and some specific optical phonon modes contribute significantly to the total intravalley scatterings. When the doping increases and intervalley scatterings are allowed, the intervalley scatterings are much stronger than intravalley scatterings, and ZA/TA/LO phonon modes dominate the intervalley scatterings in monolayer Si, Ge and Sn. The dominant contributions to the total intervalley scatterings are ZA/TO in monolayer P, ZA/TO in monolayer As and TO/LO in monolayer Sb. Based on the thorough investigations on the full electron-phonon couplings, we predict accurately the carrier mobilities and thermoelectric figure of merits in these two elemental crystals, and reveal significant reductions when compared with the calculations based on the widely-used simplified model.

cond-mat.mtrl-sci↗

arXiv2020

Effects of intervalley scatterings in thermoelectric performance of band-convergent antimonene

The strategy of band convergence of multi-valley conduction bands or multi-peak valence bands has been widely used to search or improve thermoelectric materials. However, the phonon-assisted intervalley scatterings due to multiple band degeneracy are usually neglected in the thermoelectric community. In this work, we investigate the (thermo)electric properties of non-polar monolayer $β$- and $α$-antimonene considering full mode- and momentum-resolved electron-phonon interactions. We also analyze thoroughly the selection rules on electron-phonon matrix-elements using group-theory arguments. Our calculations reveal strong intervalley scattering between the nearly degenerate valley states in both $β$- and $α$-antimonene, and the commonly-used deformation potential approximation neglecting the dominant intervalley scattering gives inaccurate estimations of the electron-phonon scattering and thermoelectric transport properties. By considering full electron-phonon interactions based on the rigid-band approximation, we find that, the maximum value of the thermoelectric figure of merits $zT$ at room temperature reduces to 0.37 in $β$-antimonene, by a factor of 5.7 comparing to the value predicted based on the constant relaxation-time approximation method. Our work not only provides an accurate prediction of the thermoelectric performances of antimonenes that reveals the key role of intervalley scatterings in determining the electronic part of zT, but also showcases a computational framework for thermoelectric materials.

cond-mat.mtrl-sci↗

arXiv2020

Sub-picosecond photo-induced displacive phase transition in two-dimensional MoTe$_2$

Photo-induced phase transitions (PIPTs) provide an ultrafast, energy-efficient way for precisely manipulating the topological properties of transition-metal ditellurides, and can be used to stabilize a topological phase in an otherwise semiconducting material. Using first-principles calculations, we demonstrate that the PIPT in monolayer MoTe$_2$ from the semiconducting 2H phase to the topological 1T$'$ phase can be triggered purely by electronic excitations that soften multiple lattice vibrational modes. These softenings, driven by a Peierls-like mechanism within the conduction bands, lead to structural symmetry breaking within sub-picosecond timescales, which is shorter than the timescale of a thermally driven phase transition. The transition is predicted to be triggered by photons with energies over $1.96$\,eV, with an associated excited carrier density of $3.4\times10^{14}$\,cm$^{-2}$, which enables a controllable phase transformation by varying the laser wavelength. Our results provide insight into the underlying physics of the phase transition in 2D transition-metal ditellurides, and show an ultrafast phase transition mechanism for manipulation of the topological properties of 2D systems.

cond-mat.mtrl-sci↗

arXiv2019

High thermoelectric efficiency in monolayer PbI$_2$ from 300 K to 900 K

By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different scattering mechanisms. The mobility is mainly limited by the deformation-potential interaction with long-wavelength acoustic vibrations at low carrier concentrations. At high concentrations, ionized impurity scattering becomes stronger. The electrical conductivity and Seebeck coefficient are calculated accurately over various ranges of temperature and carrier concentration. The lattice thermal conductivity of PbI$_2$, 0.065 W/mK at 300 K, is the lowest among other 2D thermoelectric materials. Such ultralow thermal conductivity is attributed to large atomic mass, weak interatomic bonding, strong anharmonicity, and localized vibrations in which the vast majority of heat is trapped. These electrical and phonon transport properties enable high thermoelectric figure of merit over 1 for both p-type and n-type doping from 300 K to 900 K. A maximum $zT$ of 4.9 is achieved at 900 K with an electron concentration of 1.9$\times$10$^{12}$ cm$^{-2}$. Our work shows exceptionally good thermoelectric energy conversion efficiency in monolayer PbI$_2$, which can be integrated to the existing photovoltaic devices.

cond-mat.mtrl-sci↗

arXiv2018

Theoretical investigation of novel electronic, optical, mechanical and thermal properties of metallic hydrogen at 495 GPa

Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme requirements in producing and preserving the metastable phase. Here we perform a systematic investigation of the electronic, optical, mechanical and thermal properties of $I4_1/amd$ hydrogen at 495 GPa using first-principles calculations. We calculate the electronic structure and dielectric function to verify the metallic behaviour of $I4_1/amd$ hydrogen. The calculated total plasma frequency from both intraband and interband transitions, 33.40 eV, agrees well with the experimental result. The mechanical properties including elastic stability and sound velocity are also investigated. The mechanical stability of $I4_1/amd$ hydrogen is limited by shear modulus other than bulk modulus, and the high Young's modulus indicates that $I4_1/amd$ hydrogen is a stiff material. After investigating the lattice vibrational properties, we study the thermodynamical properties and lattice anharmonicity to understand thermal behaviours in metallic hydrogen. Finally, the lattice thermal conductivity of $I4_1/amd$ hydrogen is calculated to be 194.72 W/mK and 172.96 W/mK along the $x$ and $z$ directions, respectively. Using metallic hydrogen as an example, we demonstrate that first-principles calculations can be a game-changing solution to understand a variety of material properties in extreme conditions.

cond-mat.mtrl-sci↗

arXiv2018

Electronic, optical and transport properties of van der Waals Transition-metal Dichalcogenides Heterostructures: A First-principle Study

Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$ heterostructures to investigate their electronic, optical and transport properties systematically. We perform the so-called Anderson's rule to classify the heterostructures by providing the scheme of the construction of energy band diagrams for the heterostructure consisting of two semiconductor materials. For most of the MX$_2$ heterostructures, the conduction band maximum (CBM) and valence band minimum (VBM) reside in two separate semiconductors, forming type II band structure, thus the electron-holes pairs are spatially separated. We also find strong interlayer coupling at $Γ$ point after forming MX$_2$ heterostructures, even leading to the indirect band gap. While the band structure near $K$ point remain as the independent monolayer. The carrier mobilities of MX$_2$ heterostructures depend on three decisive factors, elastic modulus, effective mass and deformation potential constant, which are discussed and contrasted with those of monolayer MX$_2$, respectively.

cond-mat.mtrl-sci↗

arXiv2017

Coupling of evanescent waves into propagation channels within two-dimensional random waveguides

The transformation from evanescent waves to propagation waves is the key mechanism for the realization of some super-resolution imaging methods. By using the recursive Green function and scattering-matrix theory, we investigated in details on the transport of evanescent waves through a random medium and analyzed quantitatively the coupling of evanescent channels to propagation channels. By numerical calculations, we found that the transmission for the incident evanescent channel is determined by both the eigenvalues of the scattering matrix and the coupling strength to the corresponding propagation channels in random medium, and the disorder strength of the random medium influences both of them.

cond-mat.mes-hall↗

arXiv2017

Electronic, transport and optical properties of monolayer $α$ and $β-$GeSe: A first-principles study

The extraordinary properties and the novel applications of black phosphorene induce the research interest on the monolayer group-IV monochalcogenides. Here using the first-principles calculations, we systematically investigate the electronic, transport and optical properties of monolayer $α-$ and $β-$GeSe, the latter of which was recently experimentally realized. We found that, monolayer $α-$GeSe is a semiconductor with direct band gap of 1.6 eV, and $β-$GeSe displays indirect semiconductor with the gap of 2.47 eV, respectively. For monolayer $β-$GeSe, the electronic/hole transport is anisotropic with an extremely high electron mobility of 7.84 $\times10^4$$cm^2/V\cdot {s}$ along the zigzag direction, comparable to that of black phosphorene. Furthermore, for $β-$GeSe, robust band gaps nearly disregarding the applied tensile strain along the zigzag direction is observed. Both monolayer $α-$ and $β-$GeSe exhibit anisotropic optical absorption in the visible spectrum.

cond-mat.mtrl-sci↗

arXiv2017

Atomically sharp 1D SbSeI, SbSI and SbSBr with high stability and novel properties for microelectronic, optoelectronic, and thermoelectric applications

In scaling of transistor dimensions with low source-to-drain currents, 1D semiconductors with certain electronic properties are highly desired. We discover three new 1D materials, SbSeI, SbSI and SbSBr with high stability and novel electronic properties based on first principles calculations. Both dynamical and thermal stability of these 1D materials are examined. The bulk-to-1D transition results in dramatic changes in band gap, effective mass and static dielectric constant due to quantum confinement, making 1D SbSeI a highly promising channel material for transistors with gate length shorter than 1 nm. Under small uniaxial strain, these materials are transformed from indirect into direct band gap semiconductors, paving the way for optoelectronic devices and mechanical sensors. Moreover, the thermoelectric performance of these materials is significantly improved over their bulk counterparts. Finally, we demonstrate the experimental feasibility of synthesizing such atomically sharp V-VI-VII compounds. These highly desirable properties render SbSeI, SbSI and SbSBr promising 1D materials for applications in future microelectronics, optoelectronics, mechanical sensors, and thermoelectrics.

cond-mat.mtrl-sci↗

arXiv2017

The anisotropic ultrahigh hole mobility in strain-engineering two-dimensional penta-SiC$_2$

Using the first-principles calculations based on density functional theory, we systematically investigate the strain-engineering (tensile and compressive strain) electronic, mechanical and transport properties of monolayer penta-SiC$_2$. By applying an in-plane tensile or compressive strain, it is easy to modulate the electronic band structure of monolayer penta-SiC$_2$, which subsequently changes the effective mass of carriers. Furthermore, the obtained electronic properties are predicted to change from indirectly semiconducting to metallic. More interestingly, at room temperature, uniaxial strain can enhance the hole mobility of penta-SiC$_2$ along a particular direction by almost three order in magnitude, $i.e.$ from 2.59 $\times10^3 cm^2/V s$ to 1.14 $\times10^6 cm^2/V s$ (larger than the carrier mobility of graphene, 3.5 $\times10^5 cm^2/V s$), with little influence on the electron mobility. The high carrier mobility of monolayer penta-SiC$_2$ may lead to many potential applications in high-performance electronic and optoelectronic devices

cond-mat.mtrl-sci↗

arXiv2016

Unexpected phonon-transport properties of stanene among 2D group-IV materials from \textit{ab initio}

It has been argued that stanene has lowest lattice thermal conductivity among 2D group-IV materials because of largest atomic mass, weakest interatomic bonding, and enhanced ZA phonon scattering due to the breaking of an out-of-plane symmetry selection rule. However, we show that although the lattice thermal conductivity $κ$ for graphene, silicene and germanene decreases monotonically with decreasing Debye temperature, unexpected higher $κ$ is observed in stanene. By enforcing all the invariance conditions in 2D materials and including Ge $3d$ and Sn $4d$ electrons as valence electrons for germanene and stanene respectively, the lattice dynamics in these materials are accurately described. A large acoustic-optical gap and the bunching of the acoustic phonon branches significantly reduce phonon scattering in stanene, leading to higher thermal conductivity than germanene. The vibrational origin of the acoustic-optical gap can be attributed to the buckled structure. Interestingly, a buckled system has two competing influences on phonon transport: the breaking of the symmetry selection rule leads to reduced thermal conductivity, and the enlarging of the acoustic-optical gap results in enhanced thermal conductivity. The size dependence of thermal conductivity is investigated as well. In nanoribbons, the $κ$ of silicene, germanene and stanene is much less sensitive to size effect due to their short intrinsic phonon mean free paths. This work sheds light on the nature of phonon transport in buckled 2D materials.

cond-mat.mes-hall↗

arXiv2016

Stability and Strength of Atomically Thin Borophene from First Principles Calculations

A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et al., Nature Chemistry}, 2016, \textbf{advance online publication}]. Three main structures have been proposed ($β_{12}$, $χ_3$ and striped borophene). However, the stability of three structures is still in debate. Using first principles calculations, we examine the dynamical, thermodynamical and mechanical stability of $β_{12}$, $χ_3$ and striped borophene. Free-standing $β_{12}$ and $χ_3$ borophene is dynamically, thermodynamically, and mechanically stable, while striped borophene is dynamically and thermodynamically unstable due to high stiffness along $a$ direction. The origin of high stiffness and high instability in striped borophene along $a$ direction can both be attributed to strong directional bonding. This work provides a benchmark for examining the relative stability of different structures of borophene.

cond-mat.mtrl-sci↗

arXiv2016

First-principle calculations of phononic, electronic and optical properties of monolayer arsenene and antimonene allotropes

Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi$_2$Te$_3$ and Sb$_2$Te$_3$, which displays semiconducting properties. By first principle calculations, we systematically investigate the phononic, electronic and optical properties of $α-$ and $β-$ allotropes of monolayer arsenene/antimonene. We investigate the dynamical stabilities of these four materials by considering the phonon dispersions. The obtained electronic structures reveal the direct band gap of monolayer $α-$As/Sb and indirect band gap of $β-$As/Sb. Significant absorption is observed in $α-$Sb, which can be used as a broad saturable absorber.

cond-mat.mtrl-sci↗

arXiv2016

Electronic, optical, and thermodynamic properties of borophene from first-principle calculations

Borophene (two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of borophene by first-principle calculations. The band structure of borophene shows highly anisotropic metallic behaviour. The obtained optical properties of borophene exhibit strong anisotropy as well. The combination of high optical transparency and high electrical conductivity in borophene makes it a promising candidate for future design of transparent conductors used in photovoltaics. Finally, the thermodynamic properties are investigated based on the phonon properties.

cond-mat.mes-hall↗

arXiv2016

Low lattice thermal conductivity of stanene

A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the lattice thermal conductivity of stanene. A much lower thermal conductivity (11.6 W/mK) is observed in stanene, which indicates higher thermoelectric efficiency over other 2D materials. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. Detailed analysis of phase space for three-phonon processes shows that phonon scattering channels LA+LA/TA/ZA$\leftrightarrow$TA/ZA are restricted, leading to the dominant contributions of high-group-velocity LA phonons to the thermal conductivity. The size dependence of thermal conductivity is investigated as well for the purpose of the design of thermoelectric nanostructures.

cond-mat.mtrl-sci↗

arXiv2016

Behaviour of light transmission channels in random media with inhomogeneous disorder

We present a numerical study on the light transport properties and statistics of transmission channels in random media with inhomogeneous disorder. For the case of longitudinal inhomogeneity of disorder we find that the statistics of the transmission channels is independent of the inhomogeneity and the system can be equivalent to a counterpart with homogeneous disorder strength, both of which have the same statistical distribution of the transmission channels. However, for the case of transverse inhomogeneity of disorder, such equivalence does not exist, moreover, the transmission eigenvalues are pushed to the two ends of the distribution and the distribution of the total transmission is broadened since the spatial structure gives rise to larger and smaller transmitted incident channels.

physics.optics↗