arXiv subjects

V. Wang

Publications and source records attributed to V. Wang.

12 recordsLinked to original sources

arXiv2022

Group Theory Analysis of Phonons in Monolayer Chromium Trihalides and Their Janus Structures

A contrastive investigation of the symmetry aspects of phonons in monolayer chromium trihalides and their Janus structures Y$_3$-Cr$_2$-X$_3$ (X, Y = F, Cl, Br, I) by group theory is presented. We first classify all phonons at the Brillouin-zone center ($\Gamma$) into the irreducible representation. Then the infrared and Raman activity of optic phonons, Raman tensors, and the possible polarization assignments of R active phonons are predicted. Base on these results, we clarify the the discrepancy about the Raman activity o optic modes in monolayer CrI$_3$. Besides, we find that the Raman and infrared spectra for X$_3$-Cr$_2$-X$_3$ are exclusive, whereas that for Janus Y$_3$-Cr$_2$-X$_3$ are coincident. This distinction is vital for optic spectra identification of Janus Y$_3$-Cr$_2$-X$_3$ monolayer from X$_3$-Cr$_2$-X$_3$ monolayer. In addition, we derive the symmetry-matched phonon eigenfunctions and corresponding schematic representations of the eigenvectors for both F$_3$-Cr$_2$-I$_3$ and I$_3$-Cr$_2$-I$_3$ monolayer, which demonstrate intuitively the origin of phonon chirality and magnetism. At last, our analysis indicates that the spin-phonon coupling, the magneto-optical effect of infrared and Raman active phonons, and phonon chirality should be observed in Janus Y$_3$-Cr$_2$-X$_3$ monolayer as that and even easier than that in X$_3$-Cr$_2$-X$_3$ monolayer. Our work provides a detailed guiding map for experimental characterization of Y$_3$-Cr$_2$-X$_3$ monolayer, and also reveals important effects of optic phonons in Janus Y$_3$-Cr$_2$-X$_3$ monolayer.

cond-mat.mtrl-sci↗

arXiv2021

Fermi arcs of topological surface states in multi-Weyl Semimetals

The Fermi arcs of topological surface states in the three-dimensional multi-Weyl semimetals on surfaces by a continuum model are investigated systematically. We calculated analytically the energy spectra and wave function for bulk quadratic- and cubic-Weyl semimetal with a single Weyl point. The Fermi arcs of topological surface states in Weyl semimetals with single- and double-pair Weyl points are investigated systematically. The evolution of the Fermi arcs of surface states variating with the boundary parameter is investigated and the topological Lifshitz phase transition of the Fermi arc connection is clearly demonstrated. Besides, the boundary condition for the double parallel flat boundary of Weyl semimetal is deduced with a Lagrangian formalism.

cond-mat.mes-hall↗

arXiv2020

Angle-dependence of interlayer coupling in twisted transition metal dichalcogenide heterobilayers

We reveal by first-principles calculations that the interlayer binding in a twisted MoS2/MoTe2 heterobilayer decreases with increasing twist angle, due to the increase of the interlayer overlapping degree, a geometric quantity describing well the interlayer steric effect. The binding energy is found to be a Gaussian-like function of twist angle. The resistance to rotation, an analogue to the interlayer sliding barrier, can also be defined accordingly. In sharp contrast to the case of MoS2 homobilayer, here the energy band gap reduces with increasing twist angle. We find a remarkable interlayer charge transfer from MoTe2 to MoS2 which enlarges the band gap, but this charge transfer weakens with greater twisting and interlayer overlapping degree. Our discovery provides a solid basis in twistronics and practical instruction in band structure engineering of van der Waals heterostructures.

cond-mat.mtrl-sci↗

arXiv2020

Moiré potential, lattice corrugation, and band gap spatial variation in a twist-free MoS2/MoTe2 heterobilayer

To have a fully ab initio description of the Moiré pattern in a transition metal dichalcogenide heterobilayer, we have carried out density functional theory calculations, taking accounts of both atomic registry in and the lattice corrugation out of the monolayers, on a MoTe2(9*9)/MoS2(10*10) system which has a moderate size of superlattice larger than an exciton yet not large enough to justify a continuum model treatment. We find that the local potential in the midplane of the bilayer displays a conspicuous Moiré pattern. It further leads us to reveal that the variation of the average local potential near Mo atoms in both MoTe2 and MoS2 layers make intralayer Moiré potentials. They are the result of mutual modulation and correlate directly with the spatial variation of the valence band maximum and conduction band minimum. The interlayer Moiré potential, defined as the difference between the two intralayer Moiré potentials, has a depth of 0.11 eV and changes roughly in proportion to the band gap variation in the Moiré cell, which has an amplitude of 0.04 eV. We find the lattice corrugation is significant in both MoTe2 (0.30Å) and MoS2 (0.77Å) layers, yet its effect on the electronic properties is marginal. The wrinkling of the MoTe2/MoS2 bilayer enhances the spatial variation of the local band gap by 5 meV, while its influence on the global band gap is within 1 meV. A simple intralayer band-coupling model is proposed to understand the correlation of Moiré potential and spatial variation of the band gap.

cond-mat.mtrl-sci↗

arXiv2017

Tunable Band Gaps of In$_x$Ga$_{1-x}$N Alloys: From Bulk to Two-Dimensional Limit

Using first-principles calculations combined with a semi-empirical van der Waals dispersion correction, we have investigated structural parameters, mixing enthalpies, and band gaps of buckled and planar few-layer In$_x$Ga$_{1-x}$N alloys. We predict that the free-standing buckled phases are less stable than the planar ones. However, with hydrogen passivation, the buckled In$_x$Ga$_{1-x}$N alloys become more favorable. Their band gaps can be tuned from 6 eV to 1 eV with preservation of direct band gap and well-defined Bloch character, making them promising candidate materials for future light-emitting applications. Unlike their bulk counterparts, the phase separation could be suppressed in these two-dimensional systems due to reduced geometrical constraints. In contrast, the disordered planar thin films undergo severe lattice distortion, nearly losing the Bloch character for valence bands; whereas the ordered planar ones maintain the Bloch character yet with the highest mixing enthalpies.

cond-mat.mtrl-sci↗

arXiv2017

First-principles Study on Structural, Thermal, Mechanical and Dynamic Stability of T'-MoS$_2$

Using first-principles density functional theory calculations, we investigate the structure, stability, optical modes and electronic band gap of a distorted tetragonal MoS$_2$ monolayer (T'-MoS$_2$). Our simulated scanning tunnel microscopy (STM) images of T'-MoS$_2$ are dramatically similar with those STM images which were identified as K$_{x}$(H$_{2}$O)$_{y}$MoS$_{2}$ from a previous experimental study. This similarity suggests that T'-MoS$_2$ might have already been observed in experiment but was unexpectedly misidentified. Furthermore, we verify the stability of T'-MoS$_2$ from thermal, mechanical and dynamic aspects, by \emph{ab initio} molecular dynamics simulation, elastic constants evaluation and phonon band structure calculation based on density functional perturbation theory, respectively. In addition, we calculate the eigenfrequencies and eigenvectors of the optical modes of T'-MoS$_2$ at $Γ$ point and distinguish their Raman and infrared activity by pointing out their irreducible representations using group theory; at the same time, we compare the Raman modes of T'-MoS$_2$ with those of H-MoS$_2$ and T-MoS$_2$. Our results provide a useful guidance for further experimental identification and characterization of T'-MoS$_2$.

cond-mat.mes-hall↗

arXiv2017

Lattice Defects and the Mechanical Anisotropy of Borophene

Using density functional theory combined with a semi-empirical van der Waals dispersion correction, we have investigated the stability of lattice defects including boron vacancy, substitutional and interstitial X (X=H, C, B, N, O) and $Σ$5 tilt grain boundaries in borophene and their influence on the anisotropic mechanical properties of this two-dimensional system. The pristine borophene has significant in-plane Young's moduli and Poisson's ratio anisotropy due to its strong and highly coordinated B-B bonds. The concentration of B vacancy and $Σ$5 grain boundary could be rather high given that their formation energies are as low as 0.10 eV and 0.06 eV/$Å$ respectively. In addition, our results also suggest that borophene can react easily with H$_2$, O$_2$ and N$_2$ when exposed to these molecules. We find that the mechanical properties of borophene are remarkably degraded by these defects. The anisotropy in Poisson's ratio, however, can be tuned by some of them. Furthermore, the adsorbed H or substitutional C may induce remarkably negative Poisson's ratio in borophene, and the substitutional C or N can significantly increase the Poisson's ratio by contrast.

cond-mat.mtrl-sci↗

arXiv2016

Role of Interlayer Coupling on the Evolution of Band Edges in Few-Layer Phosphorene

Using first-principles calculations, we have investigated the evolution of band-edges in few-layer phosphorene as a function of the number of P layers. Our results predict that monolayer phosphorene is an indirect band gap semiconductor and its valence band edge is extremely sensitive to strain. Its band gap could undergo an indirect-to-direct transition under a lattice expansion as small as 1% along zigzag direction. A semi-empirical interlayer coupling model is proposed, which can well reproduce the evolution of valence band-edges obtained by first-principles calculations. We conclude that the interlayer coupling plays a dominated role in the evolution of the band-edges via decreasing both band gap and carrier effective masses with the increase of phosphorene thickness. A scrutiny of the orbital-decomposed band structure provides a better understanding of the upward shift of valence band maximum surpassing that of conduction band minimum.

cond-mat.mtrl-sci↗

arXiv2015

Native point defects in few-layer phosphorene

Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene. We find that both a vacancy and a self-interstitial defect are more stable in the outer layer than in the inner layer. The formation energy and transition energy of both a vacancy and a self-interstitial P defect decrease with increasing film thickness, mainly due to the upward shift of the host valence band maximum in reference to the vacuum level. Consequently, both vacancies and self-interstitials could act as shallow acceptors, and this well explains the experimentally observed p-type conductivity in few-layer phosphorene. On the other hand, since these native point defects have moderate formation energies and are stable in negatively charged states, they could also serve as electron compensating centers in n-type few-layer phosphorene.

cond-mat.mtrl-sci↗

arXiv2014

Sources of n-type conductivity in GaInO3

Using hybrid density functional theory, we investigated formation energies and transition energies of possible donor-like defects in GaInO3, with the aim of exploring the sources of the experimentally observed n-type conductivity in this material. We predicted that O vacancies are deep donors; interstitial Ga and In are shallow donors but with rather high formation energies (>2.5 eV). Thus these intrinsic defects cannot cause high levels of n-type conductivity. However, ubiquitous H impurities existing in samples can act as shallow donors. As for extrinsic dopants, substitutional Sn and Ge are shown to act as effective donor dopants and can give rise to highly n-type conductive GaInO3; while substitutional N behaviors as a compensating center. Our results provide a consistent explanation of experimental observations.

cond-mat.mtrl-sci↗

arXiv2013

Hybrid functional with semi-empirical van der Waals study of native defects in hexagonal BN

The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of Grimme's DFT-D2 method. Our calculated results predict that the interstitial B is the most stable defect under N-rich and p-type conditions. While the B vacancy and interstitial N become the dominate defects when the electron chemical potential is near the conduction band maximum of host. Nevertheless, these compensating defects would be inactive due to their ultra deep ionization levels under both p- and n-type conditions.

cond-mat.mtrl-sci↗

arXiv2013

Roles of oxygen vacancies on ferromagnetism in Ni doped In2O3: A hybrid functional study

The roles of oxygen vacancies on the electronic and magnetic properties of Ni doped In$_2$O$_3$ have been studied by first-principles calculations based on hybrid functional theory. Our results predict that the Ni-doped In$_2$O$_3$ system displays a ferromagnetic semiconducting character. However, the presence of oxygen vacancies results in antiferromagnetic coupling between the neighboring Ni pair bridged by an oxygen vacancy. The antiferromagnetic coupling is found to arise from the predominant role of superexchange due to the strong Ni 3d-O 2p hybridization. Consequently, the oxygen vacancies play a key role in the lower saturation magnetization of Ni:In$_2$O$_3$ polycrystalline sample, as observed in experiments.

cond-mat.mtrl-sci↗