Related papers: Computational Design of Moir\'e Assemblies Aided b…
This paper reviews machine learning applications and approaches to detection, classification and control of intelligent materials and structures with embedded distributed computation elements. The purpose of this survey is to identify…
We generalize the continuum model for Moir\'e structures made from twisted graphene layers, in order to include lattice relaxation and the formation of channels at very small (marginal) twist angles. We show that a precise description of…
Two dimensional materials offer a path forward for smaller and more efficient devices. Their optical and electronic properties give way to beat the limits set in place by Moore's Law. Plasmon are the collective oscillations of electrons and…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
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…
Computational studies of basic models of strongly-correlated electron systems can provide guidance in the search for new materials as well as insight into the physical mechanisms responsible for their properties. Here, we illustrate this by…
Two-dimensional crystals, single sheets of layered materials, often show distinct properties desired for optoelectronic applications, such as larger and direct band gaps, valley- and spinorbit effects. Being atomically thin, the low amount…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering…
Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to…
The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…
The molecular self-assembly of various structures such as micelles and vesicles has been the subject of comprehensive studies. Recently, a new approach to design these structures, the frame-guided assembly, has been developed to progress…
Moir\'e superlattices in graphene supported on various substrates have opened a new avenue to engineer graphene's electronic properties. Yet, the exact crystallographic structure on which their band structure depends remains highly debated.…
Lattice models are powerful tools for studying strongly correlated quantum many-body systems, but their general lack of exact solutions motivates efforts to simulate them in tunable platforms. Recently, a promising new candidate has emerged…
The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad…
Two-dimensional (2D) kagome materials have drawn extensive research interest due to their unique electronic properties, like flat bands, magnetic frustration, and topological quantum states, which enable precise quantum state control and…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization…
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…
Two-dimensional moir\'e materials offer a powerful, twist-tunable platform for engineering electronic bands and correlations, though most studies to date have focused on small twist angles where flat bands arise from symmetry-pinned…