Related papers: Substrate-aware computational design of two-dimens…
Two-dimensional MoS2 is a crystalline semiconductor with high potential for numerous technologies. Research in recent years has sought to exploit the direct band gap and high carrier mobility properties of monolayer MoS2 for functional…
Recently, two-dimensional materials and nanoparticles with robust ferromagnetism are even of great interest to explore basic physics in nanoscale spintronics. More importantly, room-temperature magnetic semiconducting materials with high…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
In this paper, we present a new module to predict the potential surface reconstruction configurations of given surface structures in the framework of our machine learning and graph theory assisted universal structure searcher (MAGUS). In…
We develop a computational database, web-apps, and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density functional theory (DFT) based lattice-parameters and electronic…
Mo2P as a new member of the advancing two-dimensional (2D) materials family has been theoretically identified in this study. We conducted extensive density functional theory calculations to explore the crystal structure, dynamical…
MoS2 is one of the important members of transition metal dichalogenides which is emerging as a potential 2D atomically thin layered material for low power electronic and opto-electronic applications. However, for MoS2 a critical fundamental…
We show that atomically thin molybdenum disulfide (MoS2) crystals can grow without any underlying substrates into free-standing atomically-thin layers, maintaining their planar 2D form. Using this property, we present a new mechanism for 2D…
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…
Defects in atomically thin materials can drive new functionalities and expand applications to multifunctional systems that are monolithically integrated. An ability to control formation of defects during the synthesis process is an…
Patterning and defect engineering are key methods to tune 2D materials' properties. However, generating 2D periodic patterns of point defects in 2D materials has been elusive until now, despite the well-established methods for creating…
The ability to synthesize high-quality samples over large areas and at low cost is one of the biggest challenges during the developmental stage of any novel material. While chemical vapor deposition (CVD) methods provide a promising…
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…
Monolayers of transition-metal dichalcogenides such as WSe2 have become increasingly attractive due to their potential in electrical and optical applications. Because the properties of these 2D systems are known to be affected by their…
Combining a precise sputter etching method with subsequent AlO$_x$ growth within an atomic layer deposition chamber enables fabrication of atomically flat lateral patterns of SiO$_2$ and AlO$_x$. The transfer of MoSe$_2$ monolayers onto…
Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…
Mechanical metamaterials utilize geometry to achieve exceptional mechanical properties, including those not typically possible for traditional materials. To achieve these properties, it is necessary to identify the proper structures 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…
Recent studies showed that the in-plane and inter-plane thermal conductivities of two-dimensional (2D) MoS2 are low, posing a significant challenge in heat management in MoS2-based electronic devices. To address this challenge, we design…