Hexagonal two-dimensional materials with broken inversion symmetry (as BN or transition metal dichalcodenides) are known to sustain chiral phonons with finite angular momentum, adding a further useful degree of freedom to the extraordinary entangled (electrical, optical, magnetic and mechanical) properties of these compounds. However, because of lattice symmetry constraints, such chiral modes are constrained to the corners of the Brillouin zone, allowing little freedom for manipulating the chiral features. In this work, we show how the application of uniaxial strain leads to the existence of new chiral modes in the vicinity of the zone center. We also show that such strain-induced chiral modes, unlike the ones pinned at the K points, can be efficiently manipulated by modifying the strain itself, which determines the position of these modes in the Brillouin Zone. The results of the present paper add a new technique for the engineering of the quantum properties of two-dimensional lattices.
Low temperature photoluminescence spectra of a color center in hexagonal boron nitride are analyzed. The acoustic phonon sideband can be described by a deformation coupling proportional to strain to a phonon bath that is effectively two dimensional. The optical phonon band is described by Frohlich coupling to the LO-branches, and a deformation coupling proportional to lattice displacement for the TO-branch. The resonances expressed in the optical band vary from defect to defect, in some emitters, coupling to out-of-plane polarized phonons is reported.
Due to atomically thin structure, graphene/hexagonal boron nitride (G/hBN) heterostructures are intensively sensitive to the external mechanical forces and deformations being applied to their lattice structure. In particular, strain can lead to the modification of the electronic properties of G/hBN. Furthermore, moiré structures driven by misalignment of graphene and hBN layers introduce new features to the electronic behavior of G/hBN. Utilizing {\it ab initio} calculation, we study the strain-induced modification of the electronic properties of diverse stacking faults of G/hBN when applying …
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions develop in graphene due to the moiré adhesion landscape. Simultaneously a gap opens at the Dirac point. Here we derive a simple low energy model for graphene carriers close to alignment with the substrate, taking into account spontaneous strains at equilibrium, pseudogauge fields and deformation potentials. We carry out a detailed characterisation of the modi…
We theoretically study in-plane acoustic phonons of graphene/hexagonal boron nitride moiré superlattice by using a continuum model. We demonstrate that the original phonon bands of individual layers are strongly hybridized and reconstructed into moiré phonon bands consisting of dispersive bands and flat bands. The phonon band structure can be effectively described by a spring-mass network model to simulate the motion of moiré domain walls, where the flat-band modes are interpreted as vibrations of independent, decoupled strings. We also show that the moiré phonon has angular momentum due to th…
Phonon polaritons are quasiparticles resulting from strong coupling of photons with optical phonons. Excitation and control of these quasiparticles in 2D materials offer the opportunity to confine and transport light at the nanoscale. Here, we image the phonon polariton (PhP) spectral response in thin hexagonal boron nitride (hBN) crystals as a representative 2D material using amplitude- and phase-resolved near-field interferometry with broadband mid-IR synchrotron radiation. The large spectral bandwidth enables the simultaneous measurement of both out-of-plane (780 cm-1) and in-plane (1370 cm…
An ab initio calculations have been carried out for examining the curvature effect of small diameter hexagonal boron nanotubes. The considered conformations of boron nanotubes are namely armchair (3,3), zigzag (5,0) and chiral (4,2), and consist of 12, 20, and 56 atoms, respectively. The strain energy is evaluated in order to examine the curvature effect. It is found that the strain energy of hexagonal BNT strongly depends upon the radius, whereas the strain energy of triangular BNTs depends on both radius and chirality.
The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zig-zag edges are investigated using molecular dynamics simulations and tight-binding calculations. We found that: i) the pseudo-magnetic field in the strained graphene flakes is not uniform neither in the center nor at the edge of zig-zag terminated flakes, ii) the pseudo-magnetic field is almost zero in the center of armchair terminated flakes but increases dramatically near the edges, iii) the pseudo-magnetic field increases linearly with strain, for strains lower than 15$%$ while growing non…
Phonon polaritons (PhPs) in freestanding and supported multilayers (MuLs) of hexagonal boron nitride (hBN) are systematically studied using a macroscopic optical-phonon model. The PhP properties such as confinement, group velocity, propagation quality factor (PQF) and wavelength scaling are studied. Owing to the nonlocal high-frequency screening, there is an upper frequency limit making the two-dimensional (2D) PhPs have a frequency band, and also a maximum PQF occurs near the centre frequency. The substrate's dielectric response should be included to accurately calculate the PhP properties. W…
We perform {\textit ab initio} calculations for the strain-induced formation of non-hexagonal-ring defects in graphene, graphane (planar CH), and graphenol (planar COH). We find that the simplest of such topological defects, the Stone-Wales defect, acts as a seed for strain-induced dissociation and multiplication of topological defects. Through the application of inhomogeneous deformations to graphene, graphane and graphenol with initially small concentrations of pentagonal and heptagonal rings, we obtain several novel stable structures that possess, at the same time, large concentrations of n…
Novel materials with tunable magnetic states play a significant role in the development of next-generation spintronic devices. In this paper, we examine the role of biaxial strain on the electronic properties of vacancy-decorated hexagonal boron nitride (h-BN) monolayers using density functional theory calculations. We found that the strain can lead to switching of the magnetic state for h-BN monolayers with boron vacancy or divacancy. Our findings promise a new route for the operation of low-dimensional spintronic devices.
We derive the frequency shifts and the broadening of $Γ$ point longitudinal optical (LO) and transverse optical (TO) phonon modes, due to electron-phonon interaction, in graphene under uniaxial strain as a function of the electron density and the disorder amount. We show that, in the absence of a shear strain component, such interaction gives rise to a lifting of the degeneracy of the LO and TO modes which contributes to the splitting of the G Raman band. The anisotropy of the electronic spectrum, induced by the strain, results in a polarization dependence of the LO and TO modes. This dependen…
Recent advances in strain engineering at the nanoscale have shown the feasibility to modulate the properties of graphene. Although the electron-phonon (e-ph) coupling and Kohn anomalies in graphene define the phonon branches contributing to the resonance Raman scattering, and is relevant to the electronic and thermal transport as a scattering source, the evolution of the e-ph coupling as a function of strain has been less studied. In this work, the Kohn anomalies and the e-ph coupling in uniaxially strained graphene along armchair (AC) and zigzag (ZZ) directions were studied by means of densit…
The topological quantum states in two-dimensional (2D) materials are fascinating subjects of research, which usually highlight electron-related systems. In this work, we present a recipe that leads to Dirac phonon states with quantized valley Berry phase in 2D hexagonal lattices by first-principles calculations. We show that candidates possessing the three-fold rotational symmetry at the corners of the hexagonal Brillouin zone host valley Dirac phonons, which are guaranteed to remain intact with respect to perturbations. We identify that such special topological features populated by Dirac pho…
We present a thermal annealing study on single-layer and bilayer (BLG) graphene encapsulated in hexagonal boron nitride. The samples are characterized by electron transport and Raman spectroscopy measurements before and after each annealing step. While extracted material properties such as charge carrier mobility, overall doping, and strain are not influenced by the annealing, an initial annealing step lowers doping and strain variations and thus results in a more homogeneous sample. Additionally, the narrow 2D-sub-peak widths of the Raman spectrum of BLG, allow us to extract information about…
Electron tunneling spectroscopy measurements on van der Waals heterostructures consisting of metal and graphene (or graphite) electrodes separated by atomically thin hexagonal boron nitride tunnel barriers are reported. The tunneling conductance dI/dV at low voltages is relatively weak, with a strong enhancement reproducibly observed to occur at around |V| ~ 50 mV. While the weak tunneling at low energies is attributed to the absence of substantial overlap, in momentum space, of the metal and graphene Fermi surfaces, the enhancement at higher energies signals the onset of inelastic processes i…
In monolayer hexagonal lattices, two inequivalent valleys appear in the Brillouin zone. With inversion symmetry breaking, we find chiral phonons with valley contrasting circular polarization and ionic magnetic moment. At valley centers, there is a three-fold rotational symmetry endowing phonons with a quantized pseudo angular momentum, which includes spin and orbital parts. From conservation of the pseudo angular momentum, crystal momentum and energy, selection rules in intervalley scattering of electrons by phonons are obtained. The chiral valley phonons are verified and the selection rules a…
We demonstrate significant modification of the electron-phonon energy loss rate in a many-valley semiconductor system due to lattice mismatch induced strain. We show that the thermal conductance from the electron system to the phonon bath in strained n + Si, at phonon temperatures between 200 mK and 450 mK, is more than an order of magnitude lower than that for a similar unstrained sample.
We demonstrate the use of Stimulated Emission Depletion (STED) spectroscopy to map the electron-optical-phonon sideband of the ground state of the radiative transition of color centers in hexagonal boron nitride emitting at 2.0-2.2 eV, with in-plane linear polarization. The measurements are compared to Photoluminescence of Excitation (PLE) spectra, that maps the electron-optical-phonon sideband of the excited state. The main qualitative difference is a red-shift in the longitudinal optical phonon peak associated with $E_{1u}$ symmetry at the zone center. We argue that this is consistent with r…
Increased power density in modern microelectronics has led to thermal management challenges which can cause degradation in performance and reliability. In many high-power electronic devices, the power consumption and heat removal are limited by the thermal boundary conductance (TBC) at the interfaces of dissimilar materials. Two-dimensional (2D) materials such as graphene and hexagonal boron nitride (h-BN) have attracted interest as a conductor/insulator pair in next-generation devices because of their unique physical properties; however, the thermal transport at the interfaces must be underst…
We study transport properties of hexagonal zigzag graphene quantum rings connected to semi-infinite nanoribbons. Open two-fold symmetric structures support localized states that can be traced back to those existing in the isolated six-fold symmetric rings. Using a tight-binding Hamiltonian within the Green's function formalism, we show that an external magnetic field promotes these localized states to Fano resonances with robust signatures in transport. Local density of states and current distributions of the resonant states are calculated as a function of the magnetic flux intensity. For stru…
Based on first-principles approaches, we study the ballistic phonon transport properties of finite monatomic carbon chains stretched between graphene nanoribbons, an $sp$-$sp^2$ hybrid carbon nanostructure that has recently seen significant experimental advances in its synthesis. We find that the lattice thermal conductance anomalously increases with tensile strain for the even-numbered carbon chains that adopt the alternating bond-length polyyne configuration. On the other hand, in the odd-numbered carbon chain cases, which assume the equal bond-length cumulene configuration, phonon conductan…
Because phononic topological insulators have primarily been studied in discrete, graphene-like structures with C$_{6}$ or C$_{3}$ hexagonal symmetry, an open question is how to systematically achieve double Dirac cones and topologically non-trivial structures using continuous, non-hexagonal unit cells. Here, we address this challenge by presenting a novel computational methodology for the inverse design of continuous two-dimensional square phononic metamaterials exhibiting C$_{4v}$ and C$_{2v}$ symmetry. This leads to the systematic design of square unit cell topologies exhibiting a double Dir…
We consider the role of deformations in graphene heterostructures with hexagonal crystals (including strain, wrinkles and dislocations) on the geometrical properties of moire patterns characteristic for a pair of two incommensurate misaligned isostructural crystals. By, employing a phenomenological theory to describe generic moire perturbation in van der Waals heterostructures of graphene and hexagonal crystals we investigate the electronic properties of such heterostructure.
Light-matter interaction in two-dimension photonic materials allows for confinement and control of free-space radiation on sub-wavelength scales. Most notably, the van der Waals heterostructure obtained by stacking graphene (G) and hexagonal Boron Nitride (hBN) can provide for hybrid hyperbolic plasmon phonon-polaritons (HP3). Here, we present a polariton diode effect and low-bias control of HP3 modes confined in G-hBN. Using broadband infrared synchrotron radiation coupled to a scattering-type near-field optical microscope, we launch HP3 waves over both hBN Reststrahlen bands and observe the …
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…
Kohn anomalies in three-dimensional metallic crystals are dips in the phonon dispersion that are caused by abrupt changes in the screening of the ion-cores by the surrounding electron-gas. These anomalies are also present at the high-symmetry points Γand K in the phonon dispersion of two-dimensional graphene, where the phonon wave-vector connects two points on the Fermi surface. The linear slope around the kinks in the highest optical branch is proportional to the electron-phonon coupling. Here, we present a combined theoretical and experimental study of the influence of the dielectric substra…
We study theoretically the low-energy phonons and the static strain in cylindrical core/shell nanowires (NWs). Assuming pseudomorphic growth, isotropic media, and a force-free wire surface, we derive algebraic expressions for the dispersion relations, the displacement fields, and the stress and strain components from linear elasticity theory. Our results apply to NWs with arbitrary radii and arbitrary elastic constants for both core and shell. The expressions for the static strain are consistent with experiments, simulations, and previous analytical investigations; those for phonons are consis…
Hexagonal boron nitride (h-BN) is a natural hyperbolic material, for which the dielectric constants are the same in the basal plane (epsilon^t = epsilon^x = epsilon^y) but have opposite signs (epsilon^t*epsilon^z < 0) from that in the normal plane (epsilon^z). Due to this property, finite-thickness slabs of h-BN act as multimode waveguides for propagation of hyperbolic phonon polaritons - collective modes that originate from the coupling between photons and electric dipoles in phonons. However, control of these hyperbolic phonon polaritons modes has remained challenging, mostly because their e…
The relative twist angle in heterostructures of two-dimensional (2D) materials with similar lattice constants result in a dramatic alteration of the electronic properties. Here, we investigate the electrical and magnetotransport properties in bilayer graphene (BLG) encapsulated between two hexagonal boron nitride (hBN) crystals, where the top and bottom hBN are rotationally aligned with bilayer graphene with a twist angle $θ_t\sim 0^{\circ} \text{and}~ θ_b < 1^{\circ}$, respectively. This results in the formation of two moiré superlattices, with the appearance of satellite resistivity peaks at…
Using full potential density functional calculations within local density approximation (LDA), we found strain tunable band gaps of two-dimensional (2D) hexagonal BN (h-BN) and AlN (h-AlN) by application of in-plane homogeneous biaxial strain. The direct band gap of 2D h-BN turns indirect for compressive strains below 1.53% and remains direct under tensile strains up to 10%. However, the band gap of 2D h-AlN remains indirect for strains up to $\pm10%$. While our result on 2D h-BN corroborates the reported strain effect on 2D h-BN (based on pseudo-potential method), our result on the strain tun…
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…
Nearly aligned graphene on hexagonal boron nitride (G/BN) can be accurately modeled by a Dirac Hamiltonian perturbed by smoothly varying moiré pattern pseudospin fields. Here, we present the moiré-band model of G/BN for arbitrary small twist angles under a framework that combines symmetry considerations with input from ab-initio calculations. Our analysis of the band gaps at the primary and secondary Dirac points highlights the role of inversion symmetry breaking contributions of the moiré patterns, leading to primary Dirac point gaps when the moiré strains give rise to a finite average mass, …
Quantum emitters in hexagonal boron nitride (hBN) are promising building blocks for the realization of integrated quantum photonic systems. However, their spectral inhomogeneity currently limits their potential applications. Here, we apply tensile strain to quantum emitters embedded in few-layer hBN films and realize both red and blue spectral shifts with tuning magnitudes up to 65 meV, a record for any two-dimensional quantum source. We demonstrate reversible tuning of the emission and related photophysical properties. We also observe rotation of the optical dipole in response to strain, sugg…
We perform both lattice dynamics analysis and molecular dynamics simulations to demonstrate the existence of topologically protected phonon modes in a two-dimensional, monolayer hexagonal boron nitride sheet. The topological phonon modes are found to be localized at an in-plane interface that divides the system into two regions of distinct valley Chern numbers. The dispersion of this topological phonon mode crosses over the frequency gap [1123, 1278] cm^{-1}, which is opened through analogy with the quantum valley Hall effect by breaking inversion symmetry of the boron and nitride atoms in the…
Using two pairs of lattice equations deduced from a microscopic dipole lattice model taking into account electronic polarization (EP) of ions and local field effects (LFEs) self-consistently, in-plane and out-of-plane optical vibrations in two-dimensional (2D) hexagonal BN are studied theoretically. The three mutually independent coefficients of either pair of lattice equations are determined by a set of three generally known quantities such as the 2D electronic and static susceptibilities and phonon frequency, making the lattice equations very useful for calculating the lattice dynamical prop…
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 symme…
Moir'e patterns in the pseudo-magnetic field and in the strain profile of graphene (GE) when put on top of a hexagonal lattice substrate are predicted from elasticity theory. %which are confirmed by atomistic simulations. The van der Waals (vdW) interaction between GE and the substrate induces out-of-plane deformations in graphene which results in a strain field, and consequently in a pseudo-magnetic field. When the misorientation angle is about 0.5 deg. a three-fold symmetric strain field is realized that results in a pseudo-magnetic field very similar to the one proposed by F. Guinea, M. I. …
The vibrational and electronic properties of 2-dimensinal (2D) materials can be efficiently tuned by external strain due to their good stretchability. Resonant Raman spectroscopy is a versatile tool to study the physics of phonons, electrons and their interactions simultaneously, which is particularly useful for the investigation of strain effect on 2D materials. Here, for the first time, we report the resonant Raman study of strained few-layer InSe (γ-phase). Under ~ 1% of uniaxial tensile strain, one order of magnitude enhancement of Raman intensity for longitudinal optical (LO) phonon is ob…
Acoustic phonons play a special role in lattice heat transport, and confining these low-energy modes in low-dimensional materials may enable nontrivial transport phenomena. By applying lowest-order anharmonic perturbation theory to an atomistic model of a carbon nanotube, we investigate numerically and analytically the spectrum of three-phonon scattering channels in which at least one phonon is of low energy. Our calculations show that acoustic longitudinal (LA), flexural (FA), and twisting (TW) modes in nanotubes exhibit a distinct dissipative behavior in the long-wavelength limit, $|k| \righ…
We present an \textit{ab initio} method to calculate phonon-assisted absorption and emission spectra in the presence of strong excitonic effects. We apply the method to bulk hexagonal BN which has an indirect band gap and is known for its strong luminescence in the UV range. We first analyse the excitons at the wave vector $\overline{q}$ of the indirect gap. The coupling of these excitons with the various phonon modes at $\overline{q}$ is expressed in terms of a product of the mean square displacement of the atoms and the second derivative of the optical response function with respect to atomi…
Graphene sheets encapsulated between hexagonal Boron Nitride (hBN) slabs display superb electronic properties due to very limited scattering from extrinsic disorder sources such as Coulomb impurities and corrugations. Such samples are therefore expected to be ideal platforms for highly-tunable low-loss plasmonics in a wide spectral range. In this Article we present a theory of collective electron density oscillations in a graphene sheet encapsulated between two hBN semi-infinite slabs (hBN/G/hBN). Graphene plasmons hybridize with hBN optical phonons forming hybrid plasmon-phonon (HPP) modes. W…
We explore the tunability of the phonon polarization in suspended uniaxially strained graphene by magneto-phonon resonances. The uniaxial strain lifts the degeneracy of the LO and TO phonons, yielding two cross-linearly polarized phonon modes and a splitting of the Raman G peak. We utilize the strong electron-phonon coupling in graphene and the off-resonant coupling to a magneto-phonon resonance to induce a gate-tunable circular phonon dichroism. This, together with the strain-induced splitting of the G peak, allows us to controllably tune the two linearly polarized G mode phonons into circula…
Hexagonal boron nitride (hBN) is a wide band gap material with both strong excitonic light emission in the ultraviolet and strong exciton-phonon coupling. Luminescence experiments performed on the recently synthesized monolayer form (m-hBN) present emission spectra that differ from one another, with some suggesting a coexistence between phonon-assisted and direct emission channels. Motivated by these results, we investigated the optical response of (m-hBN) using a new \textit{ab initio} approach that takes into account the effects of atomic vibrations on the luminescence spectra. We construct …
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…
Defect centers in hexagonal boron nitride represent room-temperature single-photon sources in a layered van der Waals material. These light emitters appear with a wide range of transition energies ranging over the entire visible spectrum, which renders the identification of the underlying atomic structure challenging. In addition to their eminent properties as quantum light emitters, the coupling to phonons is remarkable. Their photoluminescence exhibits significant side band emission well separated from the zero phonon line (ZPL) and an asymmetric broadening of the ZPL itself. In this combine…
