We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic models include strain effects to leading order that respect the hexagonal crystal symmetry and local crystal configuration, and are beyond the central force approximation which assumes only pair-wise distance dependence. Based on these models, we also derive and analyze the effective low-energy Hamiltonians. Our {\it ab initio} approaches complement the symmetry group representation construction for such effective low-energy Hamiltonians and provide the values of the coefficients for each symmetry-allowed term. These models are relevant for the design of electronic device applications, since they provide the framework for describing the coupling of electrons to other degrees of freedom including phonons, spin and the electromagnetic field. The models can also serve as the basis for exploring the physics of many-body systems of interesting quantum phases.
Layered van der Waals materials are exciting as they often host multiple, competing electronic phases. This article reports experimental observation of the co-existence of insulating and metallic phases deep within the commensurate charge density wave phase in high-quality devices of few-layer 1T-TaS2. Through detailed conductance fluctuation spectroscopy of the electronic ground state, we establish that the mixed-phase consists of insulating regions surrounded by one-dimensional metallic domain walls. We show that the electronic ground state of 1T-TaS2 can be affected drastically by strain, e…
In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $α$, and $β$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and effective mass of the conduction band and second conduction band for different strains are calculated. A FET with using InTe as the channel material is investigated. Voltage-current characteristics of InTe FET is calculated and I$_{ON}$/I$_{OFF}$ ratio is obtained with respect to biaxial strain.
Due to the noticeable structural similarity and being neighborhood in periodic table of group-IV and -V elemental monolayers, whether the combination of group-IV and -V elements could have stable nanosheet structures with optimistic properties has attracted great research interest. In this work, we performed first-principles simulations to investigate the elastic, vibrational and electronic properties of the carbon nitride (CN) nanosheet in the puckered honeycomb structure with covalent interlayer bonding. It has been demonstrated that the structural stability of CN nanosheet is essentially ma…
The superposition of flexoelectronic doping and topological phonons give rise to topological electronic magnetism of phonon in an inhomogeneously strained Si in the bilayer structure with metal. In case of ferromagnetic metal and Si bilayer structure, the flexoelectronic doping will also give rise to larger spin current, which will lead to large spin to charge conversion due to topological electronic magnetism of phonon. By applying a temperature difference to ferromagnetic metal/Si bilayer structure under an applied strain gradient, a large thermoelectric response can be generated. In this ex…
Tensile strained bulk HgTe is a three-dimensional topological insulator. Because of the energetic position of its surface state Dirac points relative to its small bulk gap, the electronic properties of the relatively thin MBE-grown films used to study this material experimentally are quite sensitive to details of its electrostatic band-bending physics. We have used an 8-band $\mathbf{k} \cdot \mathbf{p}$ model to evaluate the gate voltage dependence of its thin-film two-dimensional subbands and related thermodynamic and transport properties in films with thicknesses between 30 and 70nm, accoun…
In a recent paper (JPCM 29, 445302 (2017)) we have studied the effects of mechanical strain and magnetic field on the electronic transport properties in graphene. In this article we extended our work to Weyl semimetals (WSM). We show that although the WSM are 3D materials, most of the analysis done for graphene (2D material) can be carried out. In concrete, we studied the an electronic transport through a cylindrical region submitted to torsional strain and external magnetic field. We provide exact analytical expressions for the scattering cross section and the transmitted electronic current. …
Topological constraints on the electronic band structure of hexagonal lattice in a magnetic field
National Laboratory of Solid State Microstructures and School of Physics, Nanjing University（南京大学固体微结构物理国家重点实验室和物理学院）；Collaborative Innovation Center of Advanced Microstructures, Nanjing University（南京大学先进微结构协同创新中心）
We present the theory describing the various surface electronic states arisen from the mixing of conduction and valence bands in a strained mercury telluride (HgTe) bulk material. We demonstrate that the strain-induced band gap in the Brillouin zone center of HgTe results in the surface states of two different kinds. Surface states of the first kind exist in the small region of electron wave vectors near the center of the Brillouin zone and have the Dirac linear electron dispersion characteristic for topological states. The surface states of the second kind exist only far from the center of th…
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $Γ$ points for the 2D material hexagonal boron arsenide (h-BAs) predicted to be an important low-bandgap material for electric, thermoelectric, and piezoelectric properties that supplements the well-studied 2D material hexagonal boron nitride. Hexagonal boron arsenide is a direct bandgap material with band extrema at the $K$ point. The bandgap becomes indirect with a conduction-band minimum at the $Γ$ point subject to a stron…
Effects of charged defects on the electronic and optical properties of self-assembled quantum dots
研究了点电荷缺陷对应变In $_{0.6}$ Ga $_{0.4}$ As/GaAs和无应变GaAs/Al $_{0.3}$ Ga $_{0.7}$ As量子点的单粒子电子结构、发射能量、精细结构分裂和激子跃迁振子强度的影响.我们发现，带电缺陷显着修改单粒子的电子结构和激子光谱在应变和无应变的结构。然而，激子精细结构分裂，偏振各向异性和偏振方向在应变量子点几乎不受影响，而观察到显着的变化为无应变量子点。
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and interlayer shear of the layers which changes the stacking of the overlapping flat regions. In this work we discuss, via density functional theory simulations, the impact of these structural modifications on the ground state electronic structure of the pristine monolayer. We show that, depending on the fold orientation, the overlapping region might present differen…
Hexagonal perovskites are an attractive group of materials due to their various polymorph phases and rich structure-property relationships. BaRuO3 (BRO) is a prototypical hexagonal perovskite, in which the electromagnetic properties are significantly modified depending on its atomic structure. Whereas thin-film epitaxy would vastly expand the application of hexagonal perovskites by epitaxially stabilizing various metastable polymorphs, the atomic structure of epitaxial hexagonal perovskites, especially at the initial growth stage, has rarely been investigated. In this study, we show that an in…
Using first-principles density functional theoretical analysis, we predict coexisting ferroelectric and semi-metallic states in two-dimensional monolayer of h-NbN subjected to electric field and in-plane strain ($ε$). At strains close to $ε$=4.85%, where its out-of-plane spontaneous polarization changes sign without inverting the structure, we demonstrate a hysteretic response of its structure and polarization to electric field, and uncover a three-state (P=$\pm$P$_o$Po, 0) switching during which h-NbN passes through Dirac semi-metallic states. With first-principles evidence for a combination …
We demonstrate that stacking layered materials allows a novel type of strain engineering where each layer is strained independently, which we call heterostrain. We combine detailed structural and spectroscopic measurements with tight-binding calculations to show that small uniaxial heterostrain suppresses Dirac cones and leads to the emergence of flat bands in twisted graphene layers (TGLs). Moreover, we demonstrate that heterostrain reconstructs much more severely the energy spectrum of TGLs than homostrain for which both layers are strained identically ; a result which should apply to virtua…
One of the unique properties of graphene is its extremely high mechanical strength. Several studies have shown that the mechanical failure of graphene sheet under a tensile strain is due to the enhancement of the Kohn anomaly of the zone boundary transverse optical phonon modes. In this work, we derive an analytical expression of the Kohn anomaly parameter $α_{\vec{K}}$ of these phonons in graphene deformed by a uniaxial strain along the armchair direction. We show that, the tilt of Dirac cones, induced by the strain, contributes to the enhancement of the Kohn anomaly under a tensile deformati…
Hexagonal boron nitride (hBN) is the supporting substrate of choice for two-dimensional material devices because it is atomically flat and chemically inert. However, due to the small size of mechanically exfoliated hBN flakes, electronic structure studies of 2D materials supported by hBN using angle-resolved photoemission spectroscopy (ARPES) are challenging. Here we investigate the electronic band structure of a Bernal-stacked bilayer graphene sheet on a hexagonal boron nitride (BLG/hBN) flake using nanospot ARPES (nanoARPES). By fitting high-resolution energy vs. momentum electronic band spe…
In recent years, graphene and other two-dimensional Dirac materials like silicene, germanene, etc. have been studied from different points of view: from mathematical physics, condensed matter physics to high energy physics. In this study, we utilize both supersymmetric quantum mechanics (SUSY-QM) and transfer matrix method (TTM) to examine electronic transport in two-dimensional Dirac materials under the influences of multi-step deformation as well as multi-step Fermi velocity barrier. The effects of multi-step effective mass and multi-step applied fields are also taken into account in our inv…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic property of the latter makes this kind of heterostructure particularly interesting for flat optoelectronics. Recently, it was experimentally demonstrated that the shapes of the graphene and h-BN domains can be controlled precisely, and sharp graphene/h-BN interfaces can be created. Here, we investigated the electronic and structural properties of graphene (h-BN…
The effect of Rashba spin-orbit interaction and anisotropic strain on the electronic, optical and thermodynamic properties of artificial graphene-like superlattice composed of InAs-GaAs quantum dots has been considered theoretically. The electronic energy dispersions have been obtained using Green's function formalism in combination with Fourier transformation to the reciprocal space and an exact diagonalization technique. We have observed a splitting of Dirac points and appearance of edditional Dirac-like points due to the Rashba spin-orbit interaction. Breaking of the hexagonal symmetry of t…
Pseudo-magnetic field (PMF) in deformed graphene has been proposed as a promising and flexible method to quantum-confine electronic states and create gaps in the local density of states. Motivated by this perspective, we numerically analyze various different configurations leading to electronic localization and band flattening in periodically strained graphene. In particular, we highlight the existence of a fine structure in the pseudo-Landau levels confined in large-PMF regions, the emergence of states confined to PMF nodes as well as of snake-like orbits. In our paper, we further analyze the…
The effects of strains on the low-energy electronic properties of double-Weyl phases are studied in solids and cold-atom optical lattices. The principal finding is that deformations do not couple, in general, to the low-energy effective Hamiltonian as a pseudoelectromagnetic gauge potential. The response of an optical lattice to strains is simpler, but still only one of several strain-induced terms in the corresponding low-energy Hamiltonian can be interpreted as a gauge potential. Most interestingly, the strains can induce a nematic order parameter that splits a double-Weyl node into a pair o…
Using topological band theory analysis we show that the nonsymmorphic symmetry operations in hexagonal lattices enforce Weyl points at the screw-invariant high-symmetry lines of the band structure. The corepresentation theory and connectivity group theory show that Weyl points are generated by band crossings in accordion-like and hourglass-like dispersion relations. These Weyl points are stable against weak perturbations and are protected by the screw rotation symmetry. Based on first-principles calculations we found a complete agreement between the topological predicted energy dispersion rela…
Hexagonal boron nitride is an ideal dielectric to form two-dimensional heterostructures due to the fact that it can be exfoliated to be just few atoms thick and its a very low density of defects. By placing graphene nanoribbons on high quality hexagonal boron nitride it is possible to create ideal quasi one dimensional (1D) systems with very high mobility. The availability of high quality one-dimensional electronic systems is of great interest also given that when in proximity to a superconductor they can be effectively engineered to realize Majorana bound states. In this work we study how a b…
The electron spectrum in a uniform nanowire with a hexagonal cross-section is calculated by means of a numerical diagonalization of the effective-mass Hamiltonian. Two basis sets are utilized. The wave-functions of low-lying states are calculated and visualized. The approach has an advantage over mesh methods based on finite-differences (or finite-elements) schemes: non-physical solutions do not arise. Our scheme can be easily generalized to the case of multi-band (Luttinger or Kane) ${\bf k}\cdot{\bf p}$ Hamiltonians. The external fields (electrical, magnetic or strain) can be consistently in…
The low-energy electronic properties of strained graphene are usually obtained by transforming the bond vectors according to the Cauchy-Born rule. In this work, we derive a new effective Dirac Hamiltonian by assuming a more general transformation rule for the bond vectors under uniform strain, which takes into account the strain-induced relative displacement between the two sublattices of graphene. Our analytical results show that the consideration of such relative displacement yields a qualitatively different Fermi velocity with respect to previous reports. Furthermore, from the derived Hamil…
