Two-dimensional materials and their mechanical properties are known to be profoundly affected by rippling deformations. However, although ripples are fairly well understood, less is known about their origin and controlled modification. Here, motivated by recent reports of laser-controlled creation of line defects in graphene, we investigate how line defects could be used to control rippling in graphene and other two-dimensional materials. By sequential multi-scale coupling of density-functional tight-binding and continuum elasticity simulations, we quantify the amount of rippling when the number and the cumulative length of the line defects increase. Simulations show that elastic sheets with networks of line defects create rippling that induces considerable out-of-plane rigidification and in-plane softening with non-linear elastic behavior. We hope that these insights help to guide experimental attempts to modify the mechanical properties of graphene and other two-dimensional materials.
Understanding how the mechanical behavior of materials deviates at the nanoscale from the macroscopically established concepts is a key challenge of particular importance for graphene, given the complex interplay between its nanoscale morphology and electronic properties. In this work, the (sub-) nanometer wavelength periodic rippling of suspended graphene nanomembranes has been realized by thermal strain-engineering and investigated using Scanning Tunneling Microscopy. This allows us to explore the rippling of a crystalline membrane with wavelengths comparable to its lattice constant. The obs…
With use of simulated friction force microscopy, we study the effect of varying temperature on the frictional properties of suspended graphene. In contrast with the theory of thermally activated friction on the surfaces of three-dimensional materials, kinetic friction is demonstrated to both locally increase and decrease with increasing temperature, depending on sample size, scanning tip diameter, scanning rate, and the externally applied normal load. We attribute the observed effects to the thermally excited flexural ripples intrinsically present in graphene, demonstrating a unique case of te…
The flexibility of two-dimensional (2D) materials enables static and dynamic ripples that are known to cause lateral contraction, shrinking of the material boundary. However, the limits of 2D materials' \emph{lateral expansion} are unknown. Therefore, here we discuss the limits of intrinsic lateral expansion of 2D materials that are modified by compressive line defects. Using thin sheet elasticity theory and sequential multiscale modeling, we find that the lateral expansion is inevitably limited by the onset of rippling. The maximum lateral expansion $χ_{max}\approx 2.1\cdot t^2σ_d$, governed …
Controlling the bandgap through local-strain engineering is an exciting avenue for tailoring optoelectronic materials. Two-dimensional crystals are particularly suited for this purpose because they can withstand unprecedented non-homogeneous deformations before rupture: one can literally bend them and fold them up almost like a piece of paper. Here, we study multi-layer black phosphorus sheets subjected to periodic stress to modulate their optoelectronic properties. We find a remarkable shift of the optical absorption band-edge of up to ~0.7 eV between the regions under tensile and compressive…
The nature of its intrinsic ripples is the key factor for understanding the stability of suspended graphene, and for unraveling the long-standing theoretical debate of the existence of low-dimensional crystalline state. The rippling morphology of graphene, discovered also in other 2D materials, has a profound impact on its electronic, mechanical and chemical properties. Actually, before the discovery of graphene, rippling phenomena are widely observed: for example, the roughing transition of crystalline interface, the rippled phase in biomembrane, and crumpling of flexible sheet polymers model…
The recently found material graphene is a truly two-dimensional crystal and exhibits, in addition, an extreme mechanical strength. This in combination with the high electron mobility favours graphene for electromechanical investigations down to the quantum limit. Here, we show that a monolayer of graphene on SiO2 provides natural, ultra-small membranes of diameters down to 3 nm, which are caused by the intrinsic rippling of the material. Some of these nano-membranes can be switched hysteretically between two vertical positions using the electric field of the tip of a scanning tunnelling micros…
Raymond and Beverly Sackler School of Physics and Astronomy, Tel-Aviv University（特拉维夫大学雷蒙德和贝弗利·萨克勒物理与天文学学院）；Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science（魏茨曼科学研究所分子化学与材料科学系）；Department of Physics, Columbia University（哥伦比亚大学物理系）；Center for Computational Quantum Physics, Flatiron Institute（平顿研究所计算量子物理中心）
Defects in hexagonal boron nitride (h-BN) layer can facilitate tunneling current through thick h-BN tunneling barriers. We have investigated such current-mediating defects as local probes for materials in two dimensional heterostructure stacks. Besides $IV$ characteristics and negative differential conductance, we have characterized the electrical properties of h-BN defects in vertical graphene-h-BN-Cr/Au tunnel junctions in terms of low frequency current noise. Our results indicate a charge sensitivity of 1.5$\times$$ 10^-5$e/$\sqrt Hz$ at 10 $Hz$, which is equal to good metallic single elect…
In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The method is based on the $T$-matrix formalism in combination with realistic density-functional theory (DFT) descriptions of the defects and their scattering matrix elements. From the $T$-matrix approximations to the disorder-averaged Green's function (GF) and the collision integral in the Boltzmann transport equation, the method allows calculations of, e.g., the …
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence that these materials are less prone to oxidation than phosphorene, with which monochalcogenides are isoelectronic and share the same orthorhombic structure. Concurrent oxygen defects are expected to be vacancies and substitutional oxygen. We show that it is energetically favorable oxygen be incorporated into the layers substituting for a chalcogen (O S/Se defec…
Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering is believed to be the origin of their puzzling non-Fermi-liquid properties. Insight into such complex physical behavior in strongly correlated electron systems can be gained by impurity doping. Here, we develop a microscopic theoretical framework to demonstrate that defects implanted in heavy-fermion materials provide an opportunity for unveiling competing in…
The spin coherence times of 69 triplet defect centers in 45 different 2D host materials are calculated using the cluster correlation expansion (CCE) method with parameters of the spin Hamiltonian obtained from density functional theory (DFT). Several of the triplets are found to exhibit extraordinarily large spin coherence times making them interesting for quantum information processing. The dependence of the spin coherence time on various factors, including the hyperfine coupling strength, the dipole-dipole coupling, and the nuclear g-factors, are systematically investigated. The analysis sho…
We have theoretically studied how resonant spin wave modes in an elliptical nanomagnet are affected by fabrication defects, such as small local thickness variations. Our results indicate that defects of this nature, which can easily result from the fabrication process, or are sometimes deliberately introduced during the fabrication process, will significantly alter the frequencies, magnetic field dependence of the frequencies, and the power and phase profiles of the resonant spin wave modes. They can also spawn new resonant modes and quench existing ones. All this has important ramifications f…
B diffusion measurements are used to probe the basic nature of self-interstitial 'point' defects in Ge. We find two distinct self-interstitial forms - a simple one with low entropy and a complex one with entropy ~30 k at the migration saddle point. The latter dominates diffusion at high temperature. We propose that its structure is similar to that of an amorphous pocket - we name it a 'morph'. Computational modelling suggests that morphs exist in both self-interstitial and vacancy-like forms, and are crucial for diffusion and defect dynamics in Ge, Si and probably many other crystalline solids…
Non-trivial braid-group representations appear as non-Abelian quantum statistics of emergent Majorana zero modes in one and two-dimensional topological superconductors. Here, we generate such representations with topologically protected domain-wall modes in a classical analogue of the Kitaev superconducting chain, with a particle-hole like symmetry and a Z2 topological invariant. The mid-gap modes are found to exhibit distinct fusion channels and rich non-Abelian braiding properties, which are investigated using a T-junction setup. We employ the adiabatic theorem to explicitly calculate the br…
Bipartite quantum systems from the chiral universality classes admit topologically protected zero modes at point defects. However, in two-dimensional systems these states can be difficult to separate from compacton-like localized states that arise from flat bands, formed if the two sublattices support a different number of sites within a unit cell. Here we identify a natural reduction of chiral symmetry, obtained by coupling sites on the majority sublattice, which gives rise to spectrally isolated point-defect states, topologically characterized as zero modes supported by the complementary min…
Two-dimensional materials can be crafted with structural precision approaching the atomic scale, enabling quantum defects-by-design. These defects are frequently described as artificial atoms and are emerging optically-addressable spin qubits. However, interactions and coupling of such artificial atoms with each other, in the presence of the lattice, is remarkably underexplored. Here we present the formation of artificial molecules in solids, introducing a new degree of freedom in control of quantum optoelectronic materials. Specifically, in monolayer hexagonal boron nitride as our model syste…
We demonstrate the existence of localized states in close vicinity of a linear defect in graphene. These states have insulating or conducting character. Insulating states form a flat band, while conducting states present a slowdown of the group velocity which is not originated by many-body interactions and it is controlled by the interface properties. For appropriate boundary conditions, the conducting states exhibit momentum-valley locking and protection from backscattering effects. These findings provide a contribution to the recent discussion on the origin of correlated phases in graphene.
Defects with associated electron and nuclear spins in solid-state materials have a long history relevant to quantum information science going back to the first spin echo experiments with silicon dopants in the 1950s. Since the turn of the century, the field has rapidly spread to a vast array of defects and host crystals applicable to quantum communication, sensing, and computing. From simple spin resonance to long-distance remote entanglement, the complexity of working with spin defects is fast advancing, and requires an in-depth understanding of their spin, optical, charge, and material prope…
Combination of topology and general relativity can lead to some profound and farsighted predictions. It is well known that symmetry breaking of the Higgs vacuum field in the early universe possibly induced topological defects in spacetime, whose nontrivial effects can provide some clues about the universe's origin. Here, by using an artificial waveguide bounded with rotational metasurface, the nontrivial effects of a topological defect of spacetime are experimentally emulated. The photon deflection in the topological waveguide has a robust definite angle that does not depend on the location an…
Void-defect is a possible origin of ferromagnetic feature on pure carbon materials. In our previous paper, void-defect on graphene-nanoribbon show highly polarized spin configuration. In this paper, we studied cases for graphene molecules by quantum theory, by astronomical observation and by laboratory experiment. Model molecules for the density functional theory are graphene molecules of C23 and C53 induced by a void-defect. They have carbon pentagon ring within a hexagon network. Single void has three radical carbons, holding six spins. Those spins make several spin-states, which affects to …
Void defect is a possible origin of ferromagnetic like feature of pure carbon material. Applying density functional theory to void defect induced graphene nano ribbon (GNR), a detailed relationship between multiple spin state and structure change was studied. An equitorial triangle of an initial initial void having six electrons is distorted to isosceles triangle by rebonding carbon atoms. Among possible spin states, the most stable state was Sz=2/2. The case of Sz=4/2 is remarkable that initial flat ribbon turned to three dimentional curled one having highly polarized spin configuration at ri…
