相关论文: Novel materials in the Materials Cloud 2D database
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Polymer nanocomposites based on 2D materials as fillers are the target in the industrial sector, but the ability to manufacture them on a large scale is very limited, and there is a lack of tools to scale up the manufacturing process of…
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
Understanding excitonic effects in two-dimensional (2D) materials is critical for advancing their potential in next-generation electronic and photonic devices. In this study, we introduce a machine learning (ML)-based framework to predict…
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce hydrogen. Two-dimensional (2D) semiconductors and…
We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…
Comparing with the conventional semiconductors, the choice of the two dimensional semiconductor (2DSC) materials is very limited. Based on proper electron counting, we propose a large family of 2DSCs, all adopting the same structure and…
Finding viable superconducting materials is of interest to the physics community as the superconductors are the playground to manifest many appealing quantum phenomena. This work exemplifies an end-to-end materials discovery towards novel…
Starting from a single layer of NbS$_2$ grown on graphene by molecular beam epitaxy, the single unit cell thick 2D materials Nb$_{5/3}$S$_3$-2D and Nb$_2$S$_3$-2D are created using two different pathways. Either annealing under…
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…
Two-dimensional (2D) materials family with its many members and different properties has recently drawn great attention. Thanks to their atomic thickness and smooth surface, 2D materials can be constructed into heterostructures or…
2D materials and their monolayers have attracted widespread interest by virtue of their unique electronic and optical properties. In addition to their remarkable physical characteristics, their atomically thin nature enables their…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
We use a generative neural network model to create thousands of new, one-dimensional materials. The model is trained using 508 stable one-dimensional materials from the Computational 1D Materials Database (C1DB) database. More than 500 of…
Since the first successful synthesis of graphene just over a decade ago, a variety of two-dimensional (2D) materials (e.g., transition metal-dichalcogenides, hexagonal boron-nitride, etc.) have been discovered. Among the many unique and…
Two-dimensional materials are a class of atomically thin materials with assorted electronic and quantum properties. Accurate identification of layer thickness, especially for a single monolayer, is crucial for their characterization. This…
Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope…
Calculating magnetic properties of two-dimensional materials is crucial for implementing memory devices (like USB drive, RAM, hard disk drive of computers) having reduced size. Two dimensional materials can be implemented as a thin film…
The exponentially growing number of interconnected devices in the Internet of Things poses an increasing amount of challenges to the field of cyber security and encryption. For authenticated use and communication, each device must securely…