Publications

The study of twisted two-dimensional (2D) materials, where twisting layers create moiré superlattices, has opened new opportunities for investigating topological phases and strongly correlated physics. While systems such as twisted bilayer graphene (TBG) and twisted transition metal dichalcogenides (TMDs) have been extensively studied, the broader potential of a seemingly infinite set of other twistable 2D materials remains largely unexplored. In this paper, we define "theoretically twistable materials" as single- or multi-layer structures that allow for the construction of simple continuum models of their moiré structures. This excludes, for example, materials with a "spaghetti" of bands or those with numerous crossing points at the Fermi level, for which theoretical moiré modeling is unfeasible. We present a high-throughput algorithm that systematically searches for theoretically twistable semimetals and insulators based on the Topological 2D Materials Database. By analyzing key electronic properties, we identify thousands of new candidate materials that could host rich topological and strongly correlated phenomena when twisted. We propose representative twistable materials for realizing different types of moiré systems, including materials with different Bravais lattices, valleys, and strength of spin-orbital coupling. We provide examples of crystal growth for several of these materials and showcase twisted bilayer band structures along with simplified twisted continuum models. Our results significantly broaden the scope of moiré heterostructures and provide a valuable resource for future experimental and theoretical studies on novel moiré systems.

We studied high-order harmonic generation (HHG) in graphene driven by either linearly or elliptically polarized mid-infrared (MIR) light, and we additionally applied terahertz (THz) pulses to modulate the electron distribution in graphene. The high-harmonic spectrum obtained using linearly polarized MIR light contains only odd-order harmonics. We found that the intensities of the fifth- and seventh-order harmonics are reduced by the modulation with the THz pulses. In addition, we found that the THz-induced reduction of the seventh-order harmonic driven by elliptically polarized MIR light (at ellipticity ε = 0.3) is larger than that of seventh-order harmonic driven by linearly polarized MIR light (ε = 0). The observed behavior can be reproduced by theoretical calculations that consider different electron temperatures (caused by the THz pulses). Furthermore, the observed stronger suppression of HHG driven by elliptically polarized light reveals the following: in the case of elliptically polarized light, the generation of harmonics via interband transitions to conduction-band states that are closer to the Dirac point is more important than in the case of linearly polarized light. In other words, the quantum pathways via interband transitions to low-energy states are the origin of the enhancement of HHG that can be achieved in graphene by using elliptically polarized light.

The properties of a two-dimensional electron gas (2DEG) in a semiconductor host with two valleys related by an underlying C

In the study of fluid dynamics, walls are easily forgotten. A perfect hydrodynamic wall has no other property than being solid, thus providing a boundary for the fluid movements under scrutiny. The generic nature of walls is at the root of universality in hydrodynamics. For example, the permeability of a channel — the pressure one needs to apply to achieve a unit flow rate — is usually determined solely by the channel dimensions and the viscosity of the liquid being pushed through. Now, writing in Nature Materials, Aleksandr Noy and co-workers report on a striking breakdown of the perfect wall approximation, as they find that the water permeability of tiny carbon nanotubes depends on their electronic nature1.

We theoretically investigate high-order harmonic generation (HHG) in graphene under mid-infrared (MIR) and terahertz (THz) fields based on a quantum master equation. Numerical simulations show that MIR-induced HHG in graphene can be enhanced by a factor of 10 for fifth harmonic and a factor of 25 for seventh harmonic under a THz field with a peak strength of 0.5 MV/cm by optimizing the relative angle between the MIR and THz fields. To identify the origin of this enhancement, we compare the fully dynamical calculations with a simple thermodynamic model and a nonequilibrium population model. The analysis shows that the enhancement of the high-order harmonics mainly results from a coherent coupling between MIR- and THz-induced transitions that goes beyond a simple THz-induced population contribution.

Interactions between light and matter allow the realization of out-of-equilibrium states in quantum solids. In particular, nonlinear phononics is one of the efficient approaches to realizing the stationary electronic state in non-equilibrium. Herein, by using extended ab initio molecular dynamics, we identify that long-lived light-driven quasi-stationary geometry could stabilize the topological nature in the material family of HgTe compounds. We show that coherent excitation of the infrared-active phonon mode results in a distortion of the atomic geometry with a lifetime of several picoseconds. We show that four Weyl points are located exactly at the Fermi level in this non-equilibrium geometry, making it an ideal long-lived metastable Weyl semimetal. We propose that such a metastable topological phase can be identified by photoelectron spectroscopy of the Fermi arc surface states or ultrafast pump-probe transport measurements of the nonlinear Hall effect.

Optically bright emitters in hexagonal boron nitride (hBN) often acting as a source of a single-photon are mostly attributed to point-defect centers, featuring localized intra-bandgap electronic states. Although vacancies, anti-sites, and impurities have been proposed as candidates, the exact physical and chemical nature of most hBN single-photon emitters (SPEs) within the visible region are still up for debate. Combining site-specific high-angle annular dark-field imaging (HAADF) with electron energy loss spectroscopy (EELS), we resolve and identify a few carbon substitutions among neighboring hBN hexagons, all within the same sample region, from which typical defect emission is observed. Our experimental results are further supported by first-principles calculations, through which the stability and possible optical transitions of the proposed carbon-defect complex are assessed. The presented correlation between optical emission and defects provides valuable information toward the controlled creation of emitters in hBN, highlighting carbon complexes as another probable cause of its visible SPEs.

Identifying the rank of species in a complex ecosystem is a difficult task, since the rank of each species invariably depends on the interactions stipulated with other species through the adjacency matrix of the network. A common ranking method in economic and ecological networks is to sort the nodes such that the layout of the reordered adjacency matrix looks maximally nested with all nonzero entries packed in the upper left corner, called Nestedness Maximization Problem (NMP). Here we solve this problem by defining a suitable cost-energy function for the NMP which reveals the equivalence between the NMP and the Quadratic Assignment Problem, one of the most important combinatorial optimization problems, and use statistical physics techniques to derive a set of self-consistent equations whose fixed point represents the optimal nodes’ rankings in an arbitrary bipartite mutualistic network. Concurrently, we present an efficient algorithm to solve the NMP that outperforms state-of-the-art network-based metrics and genetic algorithms. Eventually, our theoretical framework may be easily generalized to study the relationship between ranking and network structure beyond pairwise interactions, e.g. in higher-order networks.

Thanks to its low or negative surface electron affinity and chemical inertness, diamond is attracting broad attention as a source material of solvated electrons produced by optical excitation of the solid–liquid interface. Unfortunately, its wide bandgap typically imposes the use of wavelengths in the ultraviolet range, hence complicating practical applications. Here, we probe the photocurrent response of water surrounded by single-crystal diamond surfaces engineered to host shallow nitrogen-vacancy (NV) centers. We observe clear signatures of diamond-induced photocurrent generation throughout the visible range and for wavelengths reaching up to 594 nm. Experiments as a function of laser power suggest that NV centers and other coexisting defects─likely in the form of surface traps─contribute to carrier injection, though we find that NVs dominate the system response in the limit of high illumination intensities. Given our growing understanding of near-surface NV centers and adjacent point defects, these results open new perspectives in the application of diamond–liquid interfaces to photocarrier-initiated chemical and spin processes in fluids.

We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. We show that an accurate NequIP model, an E(3)-equivariant neural network potential, accurately reproduces the phase transition present in PBE. Moreover, the computational efficiency of this model allows for substantially longer molecular dynamics trajectories, enabling us to perform a finite-size scaling (FSS) analysis to distinguish between a crossover and a true first-order phase transition. We locate the critical point of this transition, the liquid-liquid phase transition (LLPT), at 1200-1300 K and 155-160 GPa, a temperature lower than most previous estimates and close to the melting transition.