In their first-principles calculations of the electronic band structure of graphene under uniaxial strain, Gui, Li, and Zhong [Phys. Rev. B \textbf{78}, 075435 (2008)] have found opening of band gaps at the Fermi level. This finding is in conflict with the tight-binding description of graphene which is closed gap for small strains. In this Comment, we present first-principles calculations which refute the claim that strain opens band gaps in graphene.
We have performed first-principles studies on adsorption patterns of hydrogen adatoms on uniaxially strained graphene. Our simulation reveals that the adsorption energy of adatoms are sensitive to the strain. Hydrogen adatoms on zigzag strained graphene tend to form a chain-like adsorption patterns perpendicular to the strain direction, but those under armchair strain cannot form any long-range chain pattern. We explain our results in terms of a tight-binding model and the electronic structure of strained graphene. These anisotropic adsorption behaviors under uniaxial strain suggest methods fo…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we investigate the band structure of polycrystalline graphene tuned by externally imposed strains and intrinsic mismatch strains at the GB by density functional theory (DFT) calculations. We found that graphene with symmetrical GBs typically has zero band gap even with large uniaxial and biaxial strain. However, some particular asymmetrical GBs can open a band gap in …
We theoretically study the strain effect on the Casimir interactions in graphene based systems. We found that the interactions between two strained graphene sheets are strongly dependent on the direction of stretching. The influence of the strain on the dispersion interactions is still strong in the presence of dielectric substrates but is relatively weak when the substrate is metallic. Our studies would suggest new ways to design next generation devices.
We exploit the concept of strain-induced band structure engineering in graphene through the calculation of its electronic properties under uniaxial, shear, and combined uniaxial-shear deformations. We show that by combining shear deformations to uniaxial strains it is possible modulate the graphene energy gap value from zero up to $0.9$ eV. Interestingly enough, the use of a shear component allows for a gap opening at moderate absolute deformation, safely smaller than the graphene failure strain.
Spatially varying strained graphene can acquire interesting electronic properties because of the strain-induced valley-dependent gauge (pseudomagnetic) fields1,2. Here we report the realization of strained graphene regions located close to the step edges of Cu(111), obtained by using thermal strain engineering3,4. We study these strained structures with sub-nanometre-resolved scanning tunnelling microscopy and spectroscopy and identify their spatially modulated Dirac points, demonstrating the effect of overlap of Cu and graphene wave functions on the charge transfer between them5. By applying …
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…
There is a wide range of science and applications accessible via the strain engineering of quantum transport in 2D materials. We propose a realistic experimental platform for uniaxial strain engineering of ballistic charge transport in graphene. We then develop an applied theoretical model, based on this platform, to calculate charge conductivity and demonstrate graphene quantum strain transistors (GQSTs). We define GQSTs as mechanically strained ballistic graphene transistors with on/off conductivity ratios $> 10^{4}$, and which can be operated via modest gate voltages. Such devices would per…
Realizing flexible strain sensor with high sensitivity and tunable gauge factor is a challenge. To meet this challenge, we report an ionic liquid gated three-dimensional graphene field effect strain sensor. The charge carrier concentration in this 3D graphene is modulated by applied electric field through an all-around self-assembled electrical double layer capacitance formed at the interface of graphene with ionic liquid. Strain causes folding and unfolding of microscopic wrinkles and formation of cracks in the graphene network altering transistor behavior. Mechanical deformation of graphene …
We use confocal Raman microscopy and modified vector analysis methods to investigate the nanoscale origin of strain and carrier concentration in exfoliated graphene-hexagonal boron nitride (hBN) heterostructures on silicon dioxide (SiO2). Two types of heterostructures are studied: graphene on SiO2 partially coved by hBN, and graphene fully encapsulated between two hBN flakes. We extend the vector analysis methods to produce spatial maps of the strain and doping variation across the heterostructures. This allows us to visualise and directly quantify the much-speculated effect of the environment…
We consider the effect of the Coulomb interaction in strained graphene using tight-binding approximation together with the Hartree-Fock interactions. The many-body energy dispersion relation, anisotropic Fermi velocity renormalization and charge compressibility in the presence of uniaxial strain are calculated. We show that the quasiparticle quantities are sensitive to homogenous strain and indeed, to its sign. The charge compressibility is enhanced by stretching and suppressed by compressing a graphene sheet. We find a reduction of Fermi velocity renormalization along the direction of graphen…
In this work, we investigate the possibility of enhancing the thermoelectric power (Seebeck coefficient) in graphene devices by strain and doping engineering. While a local strain can result in the misalignment of Dirac cones of different graphene sections in the k-space, doping engineering leads to their displacement in energy. By combining these two effects, we demonstrate that a conduction gap as large as a few hundreds meV can be achieved and hence the enhanced Seebeck coefficient can reach a value higher than 1.4 mV/K in graphene doped heterojunctions with a locally strained area. Such he…
Using the first principles calculations, we show that mechanically tunable electronic energy gap is realizable in bilayer graphene if different homogeneous strains are applied to the two layers. It is shown that the size of energy gap can be simply controlled by adjusting the strength and direction of these strains. We also show that the effect originates from the occurrence of strain-induced pseudo-scalar potentials in graphene. When homogeneous strains with different strengths are applied to each layer of bilayer graphene, transverse electric fields across the two layers can be generated wit…
Graphene, due to its superior stretchability, exhibits rich structural deformation behaviors and its strain-engineering has proven useful in modifying its electronic and magnetic properties. Despite the strain-sensitivity of the Raman G and 2D modes, the optical characterization of the native strain in graphene on silica substrates has been hampered by excess charges interfering with both modes. Here we show that the effects of strain and charges can be optically separated from each other by correlation analysis of the two modes, enabling simple quantification of both. Graphene with in-plane s…
Using full-potential density functional theory (DFT) calculations, we found a small asymmetry in the Fermi velocity of electrons and holes in graphene. These Fermi velocity values and their average were found to decrease with increasing in-plane homogeneous biaxial strain; the variation in Fermi velocity is quadratic in strain. The results, which can be verified by Landau level spectroscopy and quantum capacitance measurements of bi-axially strained graphene, promise potential applications in graphene based straintronics and flexible electronics.
We calculated a spin-polarized conductance in the almost unexplored nanostructure "high temperature ferromagnetic insulator/ graphene/ ferroelectric film" with a special attention to the impact of electric polarization rotation in a strained multiaxial ferroelectric film. The rotation and value of polarization vector are controlled by a misfit strain. We proposed a phenomenological model, which takes into account the shift of the Dirac point due to the proximity of ferromagnetic insulator and uses the Landauer formula for the conductivity of the graphene channel. We derived analytical expressi…
We investigate the effect of strain and isotopic disorder on thermal transport in suspended graphene by equilibrium molecular dynamics simulations. We show that the thermal conductivity of unstrained graphene, calculated from the fluctuations of the heat current at equilibrium is finite and converges with size at finite temperature. In contrast, the thermal conductivity of strained graphene diverges logarithmically with the size of the models, when strain exceeds a relatively large threshold value of 2%. An analysis of phonon populations and lifetimes explains the divergence of the thermal con…
Graphene, due to its exceptional properties, is a promising material for nanotechnology applications. In this context, the ability to tune the properties of graphene-based materials and devices with the incorporation of defects and impurities can be of extraordinary importance. Here we investigate the effect of uniaxial tensile strain on the electronic and magnetic properties of graphene doped with substitutional Ni impurities (Ni_sub). We have found that, although Ni_sub defects are non-magnetic in the relaxed layer, uniaxial strain induces a spin moment in the system. The spin moment increas…
Graphene monolayers supported on oxide substrates have been demonstrated with superior charge mobility and thermal transport for potential device applications. Morphological corrugation can strongly influence the transport properties of the supported graphene. In this paper, we theoretically analyze the morphological stability of a graphene monolayer on an oxide substrate, subject to van der Waals interactions and in-plane mismatch strains. First, we define the equilibrium separation and the interfacial adhesion energy as the two key parameters that characterize the van der Waals interaction b…
The sticking probability of cold atomic hydrogen on suspended graphene calculated by Lepetit and Jackson [Phys. Rev. Lett. {\bf 107}, 236102 (2011)] does not include the effect of fluctuations from low-frequency vibrations of graphene. These fluctuations suppress the sticking probability for low incident energies ($\lesssim 15$ meV).
We study analytically and numerically the magnetotransport of strained graphene in a Corbino geometry gating in the presence of an external perpendicular magnetic field. The conductance of the Corbino disc of deformed graphene with a uniaxial and an inhomogeneous strain is calculated by using the Landauer-Büttiker method. We show that the oscillation period of the conductance as a function of the magnetic flux depends on uniaxial strain and the conductance sharply drops along the direction of graphene stretching. The conductance amplitude, on the other hand, can be manipulated by induced pseud…
Using first-principles full-potential density functional calculations, we predict that mechanically tunable band-gap is realizable in ZnS monolayer in graphene-like honeycomb structure by application of in-plane homogeneous biaxial strain. A transition point from direct-to-indirect gap-phase is predicted to exist for biaxial tensile strain lying in the interval (2.645%, 3.171%). In the two gap-phases, the band gap decreases with increasing strain and varies linearly with strain.
We develop two types of graphene devices based on nanoelectromechanical systems (NEMS), that allows transport measurement in the presence of in situ strain modulation. Different mobility and conductance responses to strain were observed for single layer and bilayer samples. These types of devices can be extended to other 2D membranes such as MoS2, providing transport, optical or other measurements with in situ strain.
We propose that the strain induced effective pseudo-magnetic field in graphene can also be explained by a curl movement of the Dirac points, if the Dirac points can be regarded as a slowly varying function of position. We also prove that the Dirac points must be confined within two triangles, each one has 1/8 the area of the Brillouin zone.
Detection of local strain at the nanometer scale with high sensitivity remains challenging. Here we report near-field infrared nano-imaging of local strains in bilayer graphene through probing strain-induced shifts of phonon frequency. As a non-polar crystal, intrinsic bilayer graphene possesses little infrared response at its transverse optical (TO) phonon frequency. The reported optical detection of local strain is enabled by applying a vertical electrical field that breaks the symmetry of the two graphene layers and introduces finite electrical dipole moment to graphene phonon. The activate…
We present first-principles calculations of electronic properties of graphene under uniaxial and isotropic strains, respectively. The semi-metallic nature is shown to persist up to a very large uniaxial strain of 30% except a very narrow strain range where a tiny energy gap opens. As the uniaxial strain increases along a certain direction, the Fermi velocity parallel to it decreases quickly and vanishes eventually, whereas the Fermi velocity perpendicular to it increases by as much as 25%. Thus, the low energy properties with small uniaxial strains can be described by the generalized Weyl's eq…
We present ab initio calculations which show that the direct-band-gap, effective masses and Fermi velocities of charge carriers in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure are all tunable by application of in-plane homogeneous biaxial strain. Within our simulated strain limit of $\pm 10$%, the band gap remains direct and shows a strong non-linear variation with strain. Moreover, the average Fermi velocity of electrons in unstrained ML-ZnO is of the same order of magnitude as that in graphene. The results promise potential applications of ML-ZnO in mechatronics/straintronics …
The modification of single layer graphene due to intense, picoseconds near-infrared laser pulses is investigated. We monitor the stable changes introduced to graphene upon photoexcitation using Raman spectroscopy. We find that photoexcitation leads to both a local increase in hole doping and a reduction in compressive strain. Possible explanations for these effects, due to photo-induced oxygenation and photo-induced buckling of the graphene, are discussed.
We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene strain ranging from weak to moderately strong. We show that the van der Waals potential can be significantly enhanced by strain, and present applications of our results to the problem of elastic scattering of atoms from graphene. In particular we find that quantum reflection can be significantly suppressed by strain, meaning that dissipative inelastic effects n…
We study the effect of uniaxial strain on the electronic band structure of gapped graphene. We consider two types of gapped graphene, one which breaks the symmetry between the two triangular sublattices (staggered model), and another which alternates the bonds on the honeycomb lattice (Kekulé model). In the staggered model, the effect of strains below a critical value is only a shift of the band gap location. In the Kekulé model, as strain is increased, band gap location is initially pinned to a corner of the Brillouin zone while its width diminishes, and after gap closure the location of the …
We present a study on the uniformity of the pseudomagnetic field in graphene as a function of the relative orientation between the graphene lattice and straining directions. For this, we strained a regular micron-sized graphene hexagon by deforming it symmetrically by displacing three of its edges. By simulations, we found that the pseudomagnetic field is strongest if the strain is applied perpendicular to the armchair direction of graphene. For a hexagon with a side length of 1 ${\rm μ}$m, the pseudomagnetic field has a maximum of 1.2 T for an applied strain of 3.5% and it is uniform (varianc…
Graphene superlattices formed by periodic strain are considered theoretically. It is shown that electron energy spectrum consists of minibands obtained by folding of the cone at the boundaries of the superlattice Brillouin zone with very narrow anticrossing regions. Light absorption under direct interminiband transitions is shown to be frequency dependent and dichroic. Giant dichroism of absorption is demonstrated for doped graphene superlattices. Asymmetrical graphene superlattices act as quantum ratchets allowing for generation of photocurrent at absorption of normally incident light. The he…
Here we study the evolution of local electronic properties of a twisted graphene bilayer induced by a strain and a high curvature. The strain and curvature strongly affect the local band structures of the twisted graphene bilayer; the energy difference of the two low-energy van Hove singularities decreases with increasing the lattice deformations and the states condensed into well-defined pseudo-Landau levels, which mimic the quantization of massive Dirac fermions in a magnetic field of about 100 T, along a graphene wrinkle. The joint effect of strain and out-of-plane distortion in the graphen…
Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the extent of intercoupling between mechanical deformation and electronic configuration. Our first principles calculation reveals that the atomic structures, binding energies, mechanical and electronic properties of graphene are significantly modified by the hydrogenation and applied strain. Under an in-plane strain of 10 %, the binding energies of hydrogen on graphe…
Strain can be used as an alternate way to tune the electronic properties of graphene. Here we demonstrate that it is possible to tune the uniform strain of graphene simply by changing the chemical vapor deposition growth temperature of graphene on copper. Due to the cooling of the graphene on copper system, we can induce a uniform compressive strain on graphene. The strain is analyzed by Raman spectroscopy, where a shift in the 2D peak is observed and compared to our ab initio calculations of the graphene on copper system as a function of strain.
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression, chemisorption of the single hydrogen, fluorine or hydroxyl group is energetically more favourable than those of their pairs on different sublattices. This behaviour stabilizes the magnetism caused by the chemisorption being against its destruction by the pair formations. Initially flat, compressed graphene is shown to buckle spontaneously right after chemisorption …
The observation of novel physical phenomena such as Hofstadter's butterfly, topological currents and unconventional superconductivity in graphene have been enabled by the replacement of SiO$_2$ with hexagonal Boron Nitride (hBN) as a substrate and by the ability to form superlattices in graphene/hBN heterostructures. These devices are commonly made by etching the graphene into a Hall-bar shape with metal contacts. The deposition of metal electrodes, the design and specific configuration of contacts can have profound effects on the electronic properties of the devices possibly even affecting th…
Recent studies show that the electronic structures of graphene can be modified by strain and it was predicted that strain in graphene can induce peaks in the local density of states (LDOS) mimicking Landau levels (LLs) generated in the presence of a large magnetic field. Here we report scanning tunnelling spectroscopy (STS) observation of nine strain-induced peaks in LDOS at 77 K along a graphene ridge created when the graphene layer was cleaved from a sample of highly oriented pyrolytic graphite (HOPG). The energies of these peaks follow the progression of LLs of massless 'Dirac fermions' (DF…
We investigate the effect of an applied uniaxial strain on the ferromagnetic instability due to long- range Coulomb interaction between Dirac fermions in graphene. In case of undeformed graphene the ferromagnetic exchange instability occurs at sufficiently strong interaction within the Hartree- Fock approximation. In this work we show that using the same theoretical framework but with an additional applied uniaxial strain, the transition can occur for much weaker interaction, within the range in suspended graphene. We also study the consequence of strain on the formation of localized magnetic …
We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial strains in graphene in the range of 0.4% to 0.7%. Its band structure was characterized using photoemission from valance bands, shifts in the secondary electron emission, and x-ray absorption from the carbon 1s levels to the unoccupied graphene conduction bands. It was observed that relative to unstrained graphene, strained graphene had a higher work function a…
Strains strongly affect the properties of low-dimensional materials, such as graphene. By combining in situ, in operando, reflection high energy electron diffraction experiments with first-principles calculations, we show that large strains, above 2%, are present in graphene during its growth by chemical vapor deposition on Ir(111) and when it is subjected to oxygen etching and ion bombardment. Our results unravel the microscopic relationship between point defects and strains in epitaxial graphene and suggest new avenues for graphene nanostructuring and engineering its properties through intro…
G. Cocco, E. Cadelano, and L. Colombo [Phys. Rev. B 81, 241412(R) (2010)] have suggested that combinations of shear and uniaxial strain can be used to open a band gap in graphene at much lower levels of strain than with the application of unaxial strain alone. They employed a unit cell of graphene in their studies and applied the Cauchy-Born rule to model external strain. Consequently, an important aspect of the mechanical behavior of membranes, namely buckling and wrinkling under external strain, and the attendant coupling with electronic structure was ignored in their analysis. Upon doing so…
Raman spectroscopy is a powerful tool for characterizing the local properties of graphene. Here, we introduce a method for evaluating unknown strain configurations and simultaneous doping. It relies on separating the effects of hydrostatic strain (peak shift) and shear strain (peak splitting) on the Raman spectrum of graphene. The peak shifts from hydrostatic strain and doping are separated with a correlation analysis of the 2D and G frequencies. This enables us to obtain the local hydrostatic strain, shear strain and doping without any assumption on the strain configuration prior to the analy…
In a recent letter [Phys. Rev. Lett. 105 (2010) 036804] the unoccupied electronic states of single layers of graphene on ruthenium are investigated. Here we comment on the interpretation, which deviates in four points from [J. Phys.: Condens. Matter 22 (2010) 302001] and outline the corresponding consequences.
Van der Waals heterostructures are constructed by stacking different atomic layers and can inherit many novel electronic and optical properties from the constituting atomic layers. Mechanical stability is of key importance for the high performance of nano devices based on the van der Waals heterostructure. In particular, buckling instability is a critical mechanical issue for the heterostructure due to its two-dimensional nature. Using graphene/MoS$_2$ heterostructure as an example, the present work demonstrates the relationship between the buckling instability and the inevitable misfit strain…
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain $ε_{zz}$, which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K-point. When ap…
We study the electronic properties of h-BN/graphene/h-BN ABC-stacked trilayer systems using tight binding and DFT methods. We comment on the recent work of Ramasubramaniam et al. (arxiv:1011.2489) whose results seem to be in disagreement with our recent calculations. Detailed analysis reaffirms our previous conclusions.
In a recent letter, Ahn and Moon, et al. (2018) studied the quantum states of Dirac electrons in a two-dimensional structure realized by epitaxial growth of twisted bilayer graphene rotated exactly 30 degrees. They claim this structure to be a graphene quasicrystal with dodecagonal quasicrystalline order. However, as we show in this comment, it is not a quasicrystalline structure, but a Moire pattern.
We present a new way to enhance the electron-phonon coupling constant and the critical superconducting temperature of graphene, significantly beyond all reported values. Using density functional theory, we explore the application effects of the tensile biaxial strain on the lithium intercalated graphene. Both effects together, the presence of adatom and the strain, trigger enhancement of critical temperature, up to 300\%, compared to non-strained lithium intercalated graphene.
We study the vibrational properties of graphene under combined shear and uniaxial tensile strain using density-functional perturbation theory. Shear strain always causes rippling instabilities with strain-dependent direction and wavelength; armchair strain contrasts this instability, enabling graphene stability in a large range of combined strains. A complementary description based on membrane elasticity theory nicely clarifies the competition of shear-induced instability and uniaxial tension. We also report the large strain-induced shifts of the split components of the G optical phonon line, …
We report first-principles calculations on antiferromagnetic spin ordering in graphene under biaxial strain. Using hybrid functional calculations, we found that semimetallic graphene sheets undergo a transition to antiferromagnetic insulators at a biaxial strain of 7.7% and that the band gap rapidly increases after the onset of this transition before reaching 0.9 eV at a biaxial strain of 12%. We examined the competition of the antiferromagnetic spin ordering with two-dimensional Peierls distortions upon biaxial strain, and found that the preceding antiferromagnetic insulator phase impedes the…
Based on first-principles calculations and full iterative solution of the linearized Boltzmann-Peierls transport equation for phonons within three-phonon scattering framework, we characterize the lattice thermal conductivities $κ$ of strained and unstrained graphene. We find $κ$ converges to 5450 W/m-K for infinite unstrained graphene, while $κ$ diverges for strained graphene with increasing system size at room temperature. The different $κ$ behaviors for these systems are further validated mathematically through phonon lifetime analysis. Flexural acoustic phonons are the dominant heat carrier…
We have studied electron scattering by out-of-plane (flexural) phonon modes in doped suspended graphene and its effect on charge transport. In the free-standing case (absence of strain) the flexural branch shows a quadratic dispersion relation, which becomes linear at long wavelength when the sample is under tension due to the rotation symmetry breaking. In the non-strained case, scattering by flexural phonons is the main limitation to electron mobility. This picture changes drastically when strains above $\bar{u}=10^{-4} n(10^{12}\,\text{cm}^{-2})$ are considered. Here we study in particular …
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be extremely beneficial for understanding the reactivity of graphene-based surfaces and finding optimisation strategies which would make these materials more suitable for targeted applications. Here we investigate the effects of compressive and tensile strain (up to +/-5%) on the structure, electronic properties and the reactivity of pure, N-doped and P-doped graphen…
The Raman $2D$-band -important for the analysis of graphene- shows a splitting for uniaxial strain. The splitting depends on the strength and direction of the applied strain and on the polarization of the incident and outgoing light. We expand the double-resonance Raman model in order to explain the strain direction dependence and the polarization dependence of the splitting. The analysis of this splitting gives new insight into the origin of the $2D$-band. Our prediction of the strain direction and polarization dependence agrees well with recent experiments.
