arXiv subjects

Bing Huang

Publications and source records attributed to Bing Huang.

At least 55 records · Page 3Linked to original sources

arXiv2022

Engineering Interlayer Hybridization in Energy Space via Dipolar Overlayers

The interlayer hybridization (IH) of van der Waals (vdW) materials is thought to be mostly associated with the unignorable interlayer overlaps of wavefunctions ($t$) in real space. Here, we develop a more fundamental understanding of IH by introducing a new physical quantity, the IH admixture ratio $α$. Consequently, an exotic strategy of IH engineering in energy space can be proposed, i.e., instead of changing t as commonly used, $α$ can be effectively tuned in energy space by changing the onsite energy difference ($2Δ$) between neighboring-layer states. In practice, this is feasible via reshaping the electrostatic potential of the surface by deposing a dipolar overlayer, e.g., crystalline ice. Our first-principles calculations unveil that IH engineering via adjusting $2Δ$ can greatly tune interlayer optical transitions in transition-metal dichalcogenide bilayers, switch different types of Dirac surface states in Bi$_2$Se$_3$ thin films, and control magnetic phase transition of charge density waves in 1H/1T-TaS$_2$ bilayers, opening new opportunities to govern the fundamental optoelectronic, topological, and magnetic properties of vdW systems beyond the traditional interlayer-distance or twisting engineering.

cond-mat.mtrl-sci↗

arXiv2022

Stability of Superconducting Nd0.8Sr0.2NiO2 Thin Films

The discovery of superconducting states in the nickelate thin film with infinite-layer structure has paved a new way for studying unconventional superconductivity. So far, research in this field is still very limited due to difficulties in sample preparation. Here we report on the successful preparation of superconducting Nd0.8Sr0.2NiO2 thin film (Tc = 8.0 - 11.1 K) and study the stability of such films in ambient environment, water and under electrochemical conditions. Our work demonstrates that the superconducting state of Nd0.8Sr0.2NiO2 is remarkably stable, which can last for at least 47 days continuous exposure to air at 20 degree Celsius and 35% relative humidity. Further we show the superconductivity disappears after being immersed in de-ionized water at room temperature for 5 hours. Surprisingly, it can also survive under ionic liquid gating conditions with applied voltage up to 4 V, which is even more stable than conventional perovskite complex oxides.

cond-mat.supr-con↗

arXiv2022

Temperature Effect on Charge-state Transition Levels of Defects in Semiconductors

Defects are crucial in determining the overall physical properties of semiconductors. Generally, the charge-state transition level (TEL), one of the key physical quantities that determines the dopability of defects in semiconductors, is temperature dependent. However, little is known about the temperature dependence of TEL, and, as a result, almost all existing defect theories in semiconductors are built on a temperature-independent approximation. In this article, by deriving the basic formulas for temperature-dependent TEL, we have established two fundamental rules for the temperature dependence of TEL in semiconductors. Based on these rules, surprisingly, it is found that the temperature dependences of TEL for different defects are rather diverse: it can become shallower, deeper, or stay unchanged. This defect-specific behavior is mainly determined by the synergistic or opposing effects between free energy corrections (determined by the local volume change around the defect during a charge-state transition) and band edge changes (which differ for different semiconductors). These basic formulas and rules, confirmed by a large number of state-of-the-art temperature-dependent defect calculations in GaN, may potentially be widely adopted as guidelines for understanding or optimizing doping behaviors in semiconductors at finite temperatures.

cond-mat.mtrl-sci↗

arXiv2021

Role of Interlayer Coupling in the Second Harmonic Generation of Bilayer Transition-metal Dichalcogenides

Little is known about the role of weak interlayer coupling in the second harmonic generation (SHG) effects of two-dimensional van der Waals (vdW) systems. In this article, taking homo-bilayer $MoS_2/MoS_2$ and hetero-bilayer $MoS_2/MoSe_2$ as typical examples, we have systemically investigated their SHG susceptibilities as a function of interlayer hopping strength using first-principles calculations. For the SHG at zero frequency limit of both $MoS_2/MoS_2$ and $MoS_2/MoSe_2$, although the increase of tint can increase the intensities of interlayer optical transitions (IOT), the increased band repulsion around G point can eventually decrease their SHG values; the larger the tint, the smaller the SHG response. For the SHG spectra of $MoS_2/MoSe_2$ in the low photon-energy region, opposite to the $MoS_2/MoS_2$, their peak values are very sensitive to the variable tint, due to the strong $t_{int}$-dependent IOT dominating in the band edge; the larger the tint, the larger the SHG. For the SHG of $MoS_2/MoS_2$ in the high photon-energy region, comparing to the $MoS_2/MoSe_2$, their peak values will decrease in a much more noticeable way as the $t_{int}$ increases, due to the larger reduction of band nesting effect. Our study not only can successfully explain the puzzling experimental observations for the different SHG responses in different bilayer transition-metal dichalcogenides under variable tint, but also may provide a general understanding for designing controllable the SHG effects in the vdW systems.

physics.comp-ph↗

arXiv2021

Dirac Nodal Lines and Nodal Loops in a Topological Kagome Superconductor CsV$_3$Sb$_5$

The intertwining of charge order, superconductivity and band topology has promoted the AV$_3$Sb$_5$ (A=K, Rb, Cs) family of materials to the center of attention in condensed matter physics. Underlying those mysterious macroscopic properties such as giant anomalous Hall conductivity (AHC) and chiral charge density wave is their nontrivial band topology. While there have been numerous experimental and theoretical works investigating the nontrivial band structure and especially the van Hove singularities, the exact topological phase of this family remains to be clarified. In this work, we identify CsV$_3$Sb$_5$ as a Dirac nodal line semimetal based on the observation of multiple Dirac nodal lines and loops close to the Fermi level. Combining photoemission spectroscopy and density functional theory, we identify two groups of Dirac nodal lines along $k_z$ direction and one group of Dirac nodal loops in the A-H-L plane. These nodal loops are located at the Fermi level within the instrumental resolution limit. Importantly, our first-principle analyses indicate that these nodal loops may be a crucial source of the mysterious giant AHC observed. Our results not only provide a clear picture to categorize the band structure topology of this family of materials, but also suggest the dominant role of topological nodal loops in shaping their transport behavior.

cond-mat.str-el↗

arXiv2021

Doping evolution of superconductivity, charge order and band topology in hole-doped topological kagome superconductors Cs(V$_{1-x}$Ti$_x$)$_3$Sb$_5$

The newly discovered Kagome superconductors $A$V$_3$Sb$_5$ ($A$ = K, Rb, Cs) exhibit superconductivity, charge order, and band topology simultaneously. To explore the intricate interplay between the superconducting and charge orders, we investigate the doping evolution of superconductivity, charge-density-wave (CDW) order, and band topology in doped topological kagome superconductors Cs(V$_{1-x}$Ti$_x$)$_3$Sb$_5$ where the Ti-dopant introduces hole-like charge carriers. Despite the absence of the CDW phase transition in doped compounds even for the lowest doping level of $x=0.047$, the superconductivity survives in all doped samples with enhanced critical temperatures. The high-resolution angle-resolved photoemission spectroscopy (ARPES) measurements reveal that the Ti-dopant in the kagome plane lowers the chemical potential, pushing the van Hove singularity (VHS) at $M$ point above the Fermi level. First-principle simulations corroborate the doping evolution of the band structure observed in ARPES, and affirm that the CDW instability does not occur once the VHS is pushed above the Fermi level, explaining the absence of the CDW ordering in our doped samples Cs(V$_{1-x}$Ti$_x$)$_3$Sb$_5$. Our results demonstrate a competition between the CDW and superconducting orders in the kagome-metal superconductor CsV$_3$Sb$_5$, although the superconductivity is likely inconsequential of the CDW order.

cond-mat.supr-con↗

arXiv2021

Emergence of Quantum Confinement in Topological Kagome Superconductor CsV$_3$Sb$_5$ family

Quantum confinement is a restriction on the motion of electrons in a material to specific region, resulting in discrete energy levels rather than continuous energy bands. In certain materials quantum confinement could dramatically reshape the electronic structure and properties of the surface with respect to the bulk. Here, in the recently discovered kagome superconductor CsV$_3$Sb$_5$ (A=K, Rb, Cs) family of materials, we unveil the dominant role of quantum confinement in determining their surface electronic structure. Combining angle-resolved photoemission spectroscopy (ARPES) measurement and density-functional theory simulation, we report the observations of two-dimensional quantum well states due to the confinement of bulk electron pocket and Dirac cone to the nearly isolated surface layer. The theoretical calculations on the slab model also suggest that the ARPES observed spectra are almost entirely contributed by the top two layers. Our results not only explain the disagreement of band structures between the recent experiments and calculations, but also suggest an equally important role played by quantum confinement, together with strong correlation and band topology, in shaping the electronic properties of this family of materials.

cond-mat.str-el↗

arXiv2021

Conflict Detection in IoT-based Smart Homes

We propose a novel framework that detects conflicts in IoT-based smart homes. Conflicts may arise during interactions between the resident and IoT services in smart homes. We propose a generic knowledge graph to represent the relations between IoT services and environment entities. We also profile a generic knowledge graph to a specific smart home setting based on the context information. We propose a conflict taxonomy to capture different types of conflicts in a single resident smart home setting. A conflict detection algorithm is proposed to identify potential conflicts using the profiled knowledge graph. We conduct a set of experiments on real datasets and synthesized datasets to validate the effectiveness and efficiency of our proposed approach.

cs.AI↗

arXiv2021

Ab initio machine learning in chemical compound space

Chemical compound space (CCS), the set of all theoretically conceivable combinations of chemical elements and (meta-)stable geometries that make up matter, is colossal. The first principles based virtual sampling of this space, for example in search of novel molecules or materials which exhibit desirable properties, is therefore prohibitive for all but the smallest sub-sets and simplest properties. We review studies aimed at tackling this challenge using modern machine learning techniques based on (i) synthetic data, typically generated using quantum mechanics based methods, and (ii) model architectures inspired by quantum mechanics. Such Quantum mechanics based Machine Learning (QML) approaches combine the numerical efficiency of statistical surrogate models with an {\em ab initio} view on matter. They rigorously reflect the underlying physics in order to reach universality and transferability across CCS. While state-of-the-art approximations to quantum problems impose severe computational bottlenecks, recent QML based developments indicate the possibility of substantial acceleration without sacrificing the predictive power of quantum mechanics.

physics.chem-ph↗

arXiv2021

Mott insulator tuning via structural distortion in monolayer 1T-NbSe2

Mott state in 1T-TaS2 is predicted to host quantum spin liquids (QSL). However, its insulating mechanism is controversial due to complications from interlayer coupling. Here, we study the Mott state in monolayer 1T-NbSe2, an electronic analogy to TaS2 exempt from interlayer coupling, using spectroscopic imaging scanning tunneling microscopy and first principles calculations. Monolayer NbSe2 surprisingly displays two types of Star-of-David (SD) motifs with different Mott gap sizes, that are interconvertible via temperature variation. And, bilayer 1T-NbSe2 shows Mott collapse by interlayer coupling. Our calculation unveils the two types of SDs possess distinct structural distortions, altering the effective Coulomb energies of the central Nb orbital. Our calculation suggests the Mott gap, the same parameter for determining the QSL regime, is tunable with strain. This finding offers a general strategy for manipulating the Mott state in 1T-NbSe2 and related systems via structural distortions, which may be tuned into the potential QSL regime.

cond-mat.mes-hall↗

arXiv2021

A Unified Theory and Fundamental Rules of Strain-dependent Doping Behaviors in Semiconductors

Enhancing the dopability of semiconductors via strain engineering is critical to improving their functionalities, which is, however, largely hindered by the lack of fundamental rules. In this Letter, for the first time, we develop a unified theory to understand the total energy changes of defects (or dopants) with different charge states under strains, which can exhibit either parabolic or superlinear behaviors, determined by the size of defect-induced local volume change (ΔV). In general, ΔV increases (decreases) when an electron is added (removed) to (from) the defect site. Consequently, in terms of this unified theory, three fundamental rules can be obtained to further understand or predict the diverse strain-dependent doping behaviors, i.e., defect formation energies, charge-state transition levels, and Fermi pinning levels, in semiconductors. These three fundamental rules could be generally applied to improve the doping performance or overcome the doping bottlenecks in various semiconductors.

cond-mat.mtrl-sci↗

arXiv2021

Alloy Engineering of Polar (Si,Ge)2N2O System for Controllable Second Harmonic Performance

Although silicon oxynitrides are important semiconductors for many practical applications, their potential second-order nonlinear optical (NLO) applications, regardless of balanced or controllable performance, have never been systemically explored. Using the first-principles calculations, in this article, we discover that the sinoite (i.e., typical silicon oxynitride Si2N2O) can simultaneously exhibit wide optical bandgap, strong second-harmonic generation (SHG) effect, and large birefringence, which are further confirmed by our preliminary experimental data. Importantly, we propose that alloying engineering can be further applied to control the balanced NLO properties in the Si2N2O system. Combining first-principles calculations and cluster expansion theory, we demonstrate that alloying Ge into Si2N2O can easily form low formation energy Si2(1-x)Ge2xN2O alloys, which can in turn achieve controllable phase-matching harmonic output with high SHG efficiency at different energy ranges. Therefore, alloy engineering could provide a unique approach to effectively control the balanced NLO performance of Si2(1-x)Ge2xN2O, making this polar alloy system holding potential applications in tunable laser frequency conversion and controllable all-optical devices.

cond-mat.mtrl-sci↗

arXiv2021

Fermi softness: a local perspective on surface reactivity

Understanding how electronic structure determines the reactivity of solid surface, is a central topic of modern surface science. This is mostly commonly done through some intermediate quantity termed descriptor. However, such descriptors are very scarce for solid surface compared to for molecule, likely due to their significantly more complex electronic structure (cf. molecules). Here we elaborate on the theory of a concept dubbed "Fermi softness", which distinguishes itself by enabling prediction of surface reactivity with spatial as well as atomic resolution. Other pertinent concepts and descriptors are also mentioned so as to make the treatment comprehensive.

physics.chem-ph↗

arXiv2020

Predicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles

Following our ab initio nonlinear optical (NLO) materials design guidelines, in this Letter, we discovered a novel type of structure to realize potential deep-ultraviolet (DUV) NLO performance in the classical beryllium borate system. By densely stacking the NLO-active layered frameworks, the key design scheme for the structural evolution from the (Be2BO3F2) layers in KBe2BO3F2 (KBBF) to the novel (Be2BO5H3) layers in berborite is illustrated. Based on available experimental results and systematical theoretical evaluation from first principles, the NLO properties of berborite are further obtained as comparable as the only pratical DUV NLO crystal KBBF. It is demonstrated that berborite can achieve available DUV phase-matched output with strong NLO effect for the practically important 177.3 nm and 193.7 nm lasers. Once obtained with sizable single crystal, it can be applied as a promising DUV NLO crystal.

cond-mat.mtrl-sci↗

arXiv2020

Atomistic Mechanism Underlying the Si(111)-(7\times7) Surface Reconstruction Revealed by Artificial Neural-network Potential

The 7\times7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered sixty years ago. Experimentally, it is observed post priori so that analysis of its formation mechanism can only be carried out in analogy with archaeology. Theoretically, density-functional-theory (DFT) correctly predicts the Si(111)-(7\times7) ground state but is impractical to simulate its formation process; while empirical potentials failed to produce it as the ground state. Developing an artificial neural-network potential of DFT quality, we carried out accurate large-scale simulations to unravel the formation of the Si(111)-(7\times7) surface. We reveal a possible step-mediated atom-pop rate-limiting process that triggers massive non-conserved atomic rearrangements, most remarkably, a critical process of collective vacancy diffusion that mediates a sequence of selective dimer, corner-hole, stacking fault and dimer-line pattern formation, to fulfill the 7\times7 reconstruction. Our findings may not only solve the long-standing mystery of this famous surface reconstruction but also illustrate the power of machine learning in studying complex structures.

cond-mat.mtrl-sci↗

arXiv2020

Deep-ultraviolet Layered Oxide B2S2O9 with Strong and Robust Second Harmonic Generation

Two-dimensional (2D) layered semiconductors with both ultrawide bandgap and strong second harmonic generation (SHG) are essential for expanding the nonlinear optical (NLO) applications to deep-ultraviolet (DUV) region in nanoscale. Unfortunately, these materials are rare in nature and have not been discovered until now. In this Letter, we predict the B2S2O9 (BSO), an existing layered oxide, can exhibit both DUV bandgap and strong SHG effects, comparable to the best known DUV NLO bulks. The strong SHG intensities in BSO, originated from the ordered arrangement of polar SO4 and BO4 tetrahedra forming planar structure, are linearly tunable by the layer thickness. Surprisingly, the spontaneous rotations of rigid tetrahedra under strains can induce the (nearly) zero Poisson's ratios in BSO, which simultaneously result in the robust SHG effects against large strains, fundamentally differing from other known 2D NLO semiconductors. The discovery of BSO may provide an unprecedented opportunity to explore DUV NLO physics and applications in 2D limit.

cond-mat.mes-hall↗

arXiv2020

Density-independent plasmons for terahertz-stable topological metamaterials

To efficiently integrate cutting-edge terahertz technology into compact devices, the highly confined terahertz plasmons are attracting intensive attentions. Compared to plasmons at visible frequencies in metals, terahertz plasmons, typically in lightly doped semiconductors or graphene, are sensitive to carrier density (n) and thus have an easy tunability, which, however, leads to unstable or imprecise terahertz spectra. By deriving a simplified but universal form of plasmon frequencies, here we reveal a unified mechanism for generating unusual n-independent plasmons (DIPs) in all topological states with different dimensions. Remarkably, we predict that terahertz DIPs can be excited in 2D nodal-line and 1D nodal-point systems, confirmed by the first-principles calculations on almost all existing topological semimetals with diverse lattice symmetries. Besides of n independence, the feature of Fermi-velocity and degeneracy-factor dependences in DIPs can be applied to design topological superlattice and multi-walled carbon nanotube metamaterials for broadband terahertz spectroscopy and quantized terahertz plasmons, respectively. Surprisingly, high spatial confinement and quality factor, also insensitive to n, can be simultaneously achieved in these terahertz DIPs. Our findings pave the way to developing topological plasmonic devices for stable terahertz applications.

physics.optics↗

arXiv2020

Impact of non-normal error distributions on the benchmarking and ranking of Quantum Machine Learning models

Quantum machine learning models have been gaining significant traction within atomistic simulation communities. Conventionally, relative model performances are being assessed and compared using learning curves (prediction error vs. training set size). This article illustrates the limitations of using the Mean Absolute Error (MAE) for benchmarking, which is particularly relevant in the case of non-normal error distributions. We analyze more specifically the prediction error distribution of the kernel ridge regression with SLATM representation and L 2 distance metric (KRR-SLATM-L2) for effective atomization energies of QM7b molecules calculated at the level of theory CCSD(T)/cc-pVDZ. Error distributions of HF and MP2 at the same basis set referenced to CCSD(T) values were also assessed and compared to the KRR model. We show that the true performance of the KRR-SLATM-L2 method over the QM7b dataset is poorly assessed by the Mean Absolute Error, and can be notably improved after adaptation of the learning set.

physics.data-an↗