Related papers: Computational Synthesis of 2D Materials: A High-th…
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered…
Two-dimensional (2D) materials have received a lot of interest over the past decade. Especially van der Waals (vdW) 2D materials, such as transition metal dichalcogenides (TMDCs), and their heterostructures exhibit semiconducting properties…
Efficient and high capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional…
The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional materials design and discovery. However, the identification of stable and synthesizable HEMs…
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
Precision and chip contamination-free placement of two-dimensional (2D) materials is expected to accelerate both the study of fundamental properties and novel device functionality. Current transfer methods of 2D materials onto an arbitrary…
Building on discoveries in graphene and two-dimensional (2D) transition metal dichalcogenides, van der Waals (VdW) layered heterostructures - stacks of such 2D materials - are being extensively explored with resulting new discoveries of…
For years, solution processing has provided a versatile platform to extend the applications of transition metal dichalcogenides (TMDs) beyond those achievable with traditional preparation methods. However, existing solution-based synthesis…
Lateral heterostructures of 2D transition metal dichalcogenide offer a powerful platform to investigate photonic and electronic phenomena at atomically sharp interfaces. However, their controlled engineering, including tuning lateral domain…
Assembling different two-dimensional (2D) crystals, covering a very broad range of properties, into van der Waals (vdW) heterostructures enables the unprecedented possibilities for combining the best of different ingredients in one…
The new paradigm of heterostructures based on two-dimensional (2D) atomic crystals has already led to the observation of exciting physical phenomena and creation of novel devices. The possibility of combining layers of different 2D…
By high-throughput calculations based on the density functional theory, we construct a structure map for AB$_2$ type monolayers of 3844 compounds which are all the combinations of 62 elements selected from the periodic table. The structure…
2D materials are emerging as promising nanomaterials for applications in energy storage and catalysis. In the wet chemical synthesis of MXenes, these 2D transition metal carbides and nitrides are terminated with a variety of functional…
Single-layer heterostructures exhibit striking quasiparticle properties and many-body interaction effects that hold promise for a range of applications. However, their properties can be altered by intrinsic and extrinsic defects, thus…
Two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides (TMDs), and hBN, exhibit intriguing properties that are sensitive to their atomic-scale structures and can be further enriched through van der Waals (vdW)…
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…
Artificial intelligence (AI) and machine learning (ML) models in materials science are predominantly trained on ideal bulk crystals, limiting their transferability to real-world applications where surfaces, interfaces, and defects dominate.…
2D materials (2DM) and their heterostructures (2D + nD, n = 0,1,2,3) hold significant promise for applications in Electrochemical Energy Storage Systems (EESS), such as batteries. 2DM can serve as van der Waals (vdW) slick interface between…
Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal diffusion variational autoencoder (CDVAE) is capable of…