Novel technologies and new materials are in high demand for future energy-efficient electronic devices to overcome the fundamental limitations of miniaturization of current silicon-based devices. Two-dimensional (2D) materials show promising applications in the next generation devices because they can be tailored on the specific property that a technology is based on, and be compatible with other technologies, such as the silicon-based (opto)electronics. Although the number of experimentally discovered 2D materials is growing, the speed is very slow and only a few dozen 2D materials have been synthesized or exfoliated since the discovery of graphene. Recently, a novel computational technique, dubbed "high-throughput computational materials design", becomes a burgeoning area of materials science, which is the combination of the quantum-mechanical theory, materials genome, and database construction with intelligent data mining. This new and powerful tool can greatly accelerate the discovery, design and application of 2D materials by creating database containing a large amount of 2D materials with calculated fundamental properties, and then intelligently mining (via high-throughput au
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than 30 different crystal structures. Material properties are systematically calculated by state-of-the art density functional theory and many-body perturbation theory (G$_0\!$W$\!_0$ and the Bethe-Salpeter Equation for $\sim$200 materials) following a semi-automated workflow for maximal consistency and transparency. The C2DB is fully open and can be browsed online or downloaded in its entirety. In this paper, we describe the workflow behind the database, present an overview of the properties and materials currently available, and explore trends and correlations in the data. Moreover, we identify a large number of new potentially synthesisable 2D materials with interesting properties targeting applications within spintronics, (opto-)electronics, and plasmonics. The C2DB offers a comprehensive and easily accessible overview of the rapidly expanding family of 2D materials and forms an ideal platform for computational modeling and design of new 2D materia
Over the past two decades, 2D materials have rapidly evolved into a diverse and expanding family of material platforms. Many members of this materials class have demonstrated their potential to deliver transformative impact on fundamental research and technological applications across different fields. In this roadmap, we provide an overview of the key aspects of 2D material research and development, spanning synthesis, properties and commercial applications. We specifically present roadmaps for high impact 2D materials, including graphene and its derivatives, transition metal dichalcogenides, MXenes as well as their heterostructures and moiré systems. The discussions are organized into thematic sections covering emerging research areas (e.g., twisted electronics, moiré nano-optoelectronics, polaritronics, quantum photonics, and neuromorphic computing), breakthrough applications in key technologies (e.g., 2D transistors, energy storage, electrocatalysis, filtration and separation, thermal management, flexible electronics, sensing, electromagnetic interference shielding, and composites) and other important topics (computational discovery of novel materials, commercialization and sta
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1 eV/atom of the convex hull) of a larger portfolio of two-dimensional (2D) materials recently discovered using a deep generative model and systematic lattice decoration schemes. The relaxed 2D structures are run through the basic property workflow of the Computational 2D Materials Database (C2DB) to evaluate the dynamical stability and obtain the stiffness tensor, piezoelectric tensor, deformation potentials, Born and Bader charges, electronic band structure, effective masses, plasma frequency, Fermi surface, projected density of states, magnetic moments, magnetic exchange couplings, magnetic anisotropy, topological indices, optical- and infrared polarisability. We provide statistical overviews of the property data and highlight a few specific examples of interesting materials. Our work exposes previously unknown parts of the 2D chemical space and provides a basis for the discovery of 2D materials with specific properties. All data is available in the
Two-dimensional (2D) materials present an exciting opportunity for devices and systems beyond the von Neumann computing architecture paradigm due to their diversity of electronic structure, physical properties, and atomically-thin, van der Waals structures that enable ease of integration with conventional electronic materials and silicon-based hardware. All major classes of non-volatile memory (NVM) devices have been demonstrated using 2D materials, including their operation as synaptic devices for applications in neuromorphic computing hardware. Their atomically-thin structure, superior physical properties, i.e., mechanical strength, electrical and thermal conductivity, as well as gate-tunable electronic properties provide performance advantages and novel functionality in NVM devices and systems. However, device performance and variability as compared to incumbent materials and technology remain major concerns for real applications. Ultimately, the progress of 2D materials as a novel class of electronic materials and specifically their application in the area of neuromorphic electronics will depend on their scalable synthesis in thin-film form with desired crystal quality, defect
Two-dimensional (2D) materials have emerged as a versatile and powerful platform for quantum technologies, offering atomic-scale control, strong quantum confinement, and seamless integration into heterogeneous device architectures. Their reduced dimensionality enables unique quantum phenomena, including optically addressable spin defects, tunable single-photon emitters, low-dimensional magnetism, gate-controlled superconductivity, and correlated states in Moiré superlattices. This Roadmap provides a comprehensive overview of recent progress and future directions in exploiting 2D materials for quantum sensing, computation, communication, and simulation. We survey advances spanning spin defects and quantum sensing, quantum emitters and nonlinear photonics, computational theory and data-driven discovery of quantum defects, spintronic and magnonic devices, cavity-engineered quantum materials, superconducting and hybrid quantum circuits, quantum dots, Moiré quantum simulators, and quantum communication platforms. Across these themes, we identify common challenges in defect control, coherence preservation, interfacial engineering, and scalable integration, alongside emerging opportunitie
We report a deterministic 2D material (2DM) transfer method to assemble any-stacking-order heterostructures incorporating suspended ultra-thin 2D materials, such as single-layer graphene (SLG) and bilayer graphene (BLG). The transfer procedure relies on a single-step preparation nitrocellulose micro-stamp, which combines both outstanding adhesion and softness. It permits the dry pick-up of naked 2D crystals (graphene, MoS$_2$, and hBN) directly from a SiO$_2$ substrate, and to precisely transfer them on substrates or trenches. Optical and Raman data show that no significant defect is introduced upon transfer, even in suspended SLG and BLG. The areas transferred range up $\sim$ 1000 $μ$m$^2$ on substrate. High-yield transfer of suspended ultra-thin 2DM does not require critical point drying for areas up to 15 $μ$m$^2$ or suspension heights down to 160 nm. To demonstrate the method's capabilities, we assembled on-substrate and suspended optical cavities tuning BLG's Raman scattering intensity by factors of 19 and 4, respectively. This resilient and rapid 2DM transfer procedure will accelerate the fabrication of many heterostructures and permit versatile suspension of 2DMs for researc
The recent observation of ferromagnetic order in two-dimensional (2D) materials has initiated a booming interest in the subject of 2D magnetism. In contrast to bulk materials, 2D materials can only exhibit magnetic order in the presence of magnetic anisotropy. In the present work we have used the Computational 2D Materials Database (C2DB) to search for new ferromagnetic 2D materials using the spinwave gap as a simple descriptor that accounts for the role of magnetic anisotropy. In addition to known compounds we find 12 novel insulating materials that exhibit magnetic order at finite temperatures. For these we evaluate the critical temperatures from classical Monte Carlo simulations of a Heisenberg model with exchange and anisotropy parameters obtained from first principles. Starting from 150 stable ferromagnetic 2D materials we find five candidates that are predicted to have critical temperatures exceeding that of CrI3. We also study the effect of Hubbard corrections in the framework of DFT+U and find that the value of U can have a crucial influence on the prediction of magnetic properties. Our work provides new insight into 2D magnetism and identifies a new set of promising monola
Valleytronics exploits non-equivalent energy extrema in the electronic band structure of crystalline solids -- the valley degree of freedom -- to encode, manipulate, and read out information. The advent of 2D materials, first graphene and then transition-metal dichalcogenides, made valley control practical through optical, electrical, and magnetic routes. This foundation has enabled remarkable progress in recent years spanning established frontiers, such as valley exciton physics and valley Hall effects, as well as emerging directions including lightwave valleytronics, nanophotonic integration, flat-band valleytronics, and spin-valley qubits. In parallel, there are sustained efforts to scale up valleytronic materials and to predict new valleytronic platforms. This Roadmap brings together perspectives from leading experts to chart the key opportunities and challenges at the forefront of 2D material valleytronics. Each section captures a snapshot of progress in a key research area, identifies critical open challenges, and outlines pathways toward future valleytronics breakthroughs.
Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum computation. However, there are only a few such experimentally known materials. To help discover new 2D TMs, we develop a unified and computationally inexpensive approach to identify magnetic and non-magnetic 2D TMs, including gapped and semi-metallic topological classifications, in a high-throughput way using density functional theory-based spin-orbit spillage, Wannier-interpolation, and related techniques. We first compute the spin-orbit spillage for the ~1000 2D materials in the JARVIS-DFT dataset (https://www.ctcms.nist.gov/~knc6/JVASP.html ), resulting in 122 materials with high-spillage values. Then, we use Wannier-interpolation to carry-out Z2, Chern-number, anomalous Hall conductivity, Curie temperature, and edge state calculations to further support the predictions. We identify various topologically non-trivial classes such as quantum spin-hall insulators (QSHI), quantum anomalous-hall insulators (QAHI), and semimetals. For a few predicted materials, we run G0W0+SOC and DFT+U calculations. We find that as we introduce many-bo
Two-dimensional (2D) magnetism in atomically thin van der Waals (vdW) monolayers and heterostructures has attracted significant attention due to its promising potential for next-generation spintronic and quantum technologies. A key factor in stabilizing long-range magnetic order in these systems is magnetic anisotropy, which plays a crucial role in overcoming the limitations imposed by the Mermin-Wagner theorem. This review provides a comprehensive theoretical and experimental overview of the importance of magnetic anisotropy in enabling intrinsic 2D magnetism and shaping the electronic, magnetic, and topological properties of 2D vdW materials. We begin by summarizing the fundamental mechanisms that determine magnetic anisotropy, emphasizing the contributions from strong ligand spin-orbit coupling of ligand atoms and unquenched orbital magnetic moments. We then examine a range of material engineering approaches, including alloying, doping, electrostatic gating, strain, and pressure, that have been employed to effectively tune magnetic anisotropy in these materials. Finally, we discuss open challenges and promising future directions in this rapidly advancing field. By presenting a b
Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of materials properties through alloying, creating heterostructures of composites or controllable introduction of defects. At the same time, such designer materials are notoriously difficult for modelling. Thus, it is very tempting to apply machine learning methods for such systems. Unfortunately, there is only a handful of machine learning-friendly material databases available these days. We develop a platform for easy implementation of machine learning techniques to materials design and populate it with datasets on pristine and defected materials. Here we describe datasets of defects in represented 2D materials such as MoS2, WSe2, hBN, GaSe, InSe, and black phosphorous, calculated using DFT. Our study provides a data-driven physical understanding of complex behaviors of defect properties in 2D materials, holding promise for a guide to the development of efficient machine learning models. In addition, with the increasing enrollment of datasets, ou
Spin Hall effect (SHE) in two-dimensional (2D) materials is promising to effectively manipulate spin angular momentum and identify topological properties. In this work, we implemented an automated Wannierization with spin-orbit coupling on 426 non-magnetic monolayers including 210 metal and 216 insulators. Intrinsic spin Hall conductivity (SHC) has been calculated to find candidates exhibiting novel properties. We discover that Y$_2$C$_2$I$_2$ has an unconventional SHE with canted spin due to low crystal symmetry, Ta$_4$Se$_2$ is a metallic monolayer with exceptionally high SHC, and the semi-metal Y$_2$Br$_2$ possesses efficient charge-to-spin conversion induced by anti-crossing in bands. Moreover, quantum spin Hall insulators are investigated for quantized SHC. The present work provides a high-quality Wannier Hamiltonian database of 2D materials, and paves the way for the integration of 2D materials into high-performance and low-power-consumption spintronic devices.
Low-symmetry 2D materials---such as ReS$_2$ and ReSe$_2$ monolayers, black phosphorus monolayers, group-IV monochalcogenide monolayers, borophene, among others---have more complex atomistic structures than the honeycomb lattices of graphene, hexagonal boron nitride, and transition metal dichalcogenides. The reduced symmetries of these emerging materials give rise to inhomogeneous electron, optical, valley, and spin responses, as well as entirely new properties such as ferroelasticity, ferroelectricity, magnetism, spin-wave phenomena, large nonlinear optical properties, photogalvanic effects, and superconductivity. Novel electronic topological properties, nonlinear elastic properties, and structural phase transformations can also take place due to low symmetry. The "Beyond Graphene: Low-Symmetry and Anisotropic 2D Materials" Special Topic was assembled to highlight recent experimental and theoretical research on these emerging materials.
Fundamental research on two-dimensional (2D) magnetic systems based on van der Waals materials has been gaining traction rapidly since their recent discovery. With the increase of recent knowledge, it has become clear that such materials have also a strong potential for applications in devices that combine magnetism with electronics, optics, and nanomechanics. Nonetheless, many challenges still lay ahead. Several fundamental aspects of 2D magnetic materials are still unknown or poorly understood, such as their often-complicated electronic structure, optical properties, and magnetization dynamics, and their magnon spectrum. To elucidate their properties and facilitate integration in devices, advanced characterization techniques and theoretical frameworks need to be developed or adapted. Moreover, developing synthesis methods which increase critical temperatures and achieve large-scale, high-quality homogeneous thin films is crucial before these materials can be used for real-world applications. Therefore, the field of 2D magnetic materials provides many challenges and opportunities for the discovery and exploration of new phenomena, as well as the development of new applications. Th
Dirac and Weyl materials refer to a class of solid materials which host low-energy quasiparticle excitations that can be described by the Dirac and Weyl equations in relativistic quantum mechanics. Starting with the advent of graphene as the first prominent example, these materials have been attracting tremendous interest owing to their novel fundamental properties as well as the great potential for applications. Here we introduce the basic concepts and notions related to Dirac and Weyl materials and briefly review some recent works in this field, particularly on the conceptual development and the possible spintronics/pseudospintronics applications.
The isolation of air-sensitive two-dimensional (2D) materials and the race to achieve a better control of the interfaces in van der Waals heterostructures has pushed the scientific community towards the development of experimental setups that allow to exfoliate and transfer 2D materials under inert atmospheric conditions. These systems are typically based on over pressurized N2 of Ar gloveboxes that require the use of very thick gloves to operate within the chamber or the implementation of several motorized micro-manipulators. Here, we set up a deterministic transfer system for 2D materials within a gloveless anaerobic chamber. Unlike other setups based on over-pressurized gloveboxes, in our system the operator can manipulate the 2D materials within the chamber with bare hands. This experimental setup allows us to exfoliate 2D materials and to deterministically place them at a desired location with accuracy in a controlled O2-free and very low humidity (<2% RH) atmosphere. We illustrate the potential of this system to work with air-sensitive 2D materials by comparing the stability of black phosphorus and perovskite flakes inside and outside the anaerobic chamber.
We present a framework for generating universal semantic embeddings of chemical elements to advance materials inference and discovery. This framework leverages ElementBERT, a domain-specific BERT-based natural language processing model trained on 1.29 million abstracts of alloy-related scientific papers, to capture latent knowledge and contextual relationships specific to alloys. These semantic embeddings serve as robust elemental descriptors, consistently outperforming traditional empirical descriptors with significant improvements across multiple downstream tasks. These include predicting mechanical and transformation properties, classifying phase structures, and optimizing materials properties via Bayesian optimization. Applications to titanium alloys, high-entropy alloys, and shape memory alloys demonstrate up to 23% gains in prediction accuracy. Our results show that ElementBERT surpasses general-purpose BERT variants by encoding specialized alloy knowledge. By bridging contextual insights from scientific literature with quantitative inference, our framework accelerates the discovery and optimization of advanced materials, with potential applications extending beyond alloys to
We investigate the electromechanical coupling in 2d materials. For non-Bravais lattices, we find important corrections to the standard macroscopic strain - microscopic atomic-displacement theory. We put forward a general and systematic approach to calculate strain-displacement relations for several classes of 2d materials. We apply our findings to graphene as a study case, by combining a tight binding and a valence force-field model to calculate electronic and mechanical properties of graphene nanoribbons under strain. The results show good agreement with the predictions of the Dirac equation coupled to continuum mechanics. For this long wave-limit effective theory, we find that the strain-displacement relations lead to a renormalization correction to the strain-induced pseudo-magnetic fields. Implications for nanomechanical properties and electromechanical coupling in 2d materials are discussed.
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 r