Related papers: Substrate effects on charged defects in two-dimens…
Magnetic materials have been applied in a large variety of technologies, from data storage to quantum devices. The development of 2D materials has opened new arenas for magnetic compounds, even when classical theories discourage their…
Extended defects with one dimensionality smaller than that of the host, such as 2D grain boundaries in 3D materials or 1D grain boundaries in 2D materials, can be particularly damaging since they directly impede the transport of charge,…
Two-dimensional (2D) materials are considered for numerous applications in microelectronics, although several challenges remain when integrating them into functional devices. Weak adhesion is one of them, caused by their chemical inertness.…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Few- and single-layer MoS2 host substantial densities of defects. They are thought to influence the doping level, the crystal structure, and the binding of electron-hole pairs. We disentangle the concomitant spectroscopic expression of all…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
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…
As the continuing down-scaling of field-effect transistors (FETs) in more-than-Moore integrated circuits, finding new functional two-dimensional (2D) materials with a higher dielectric constant (high-k) serve as gate dielectrics is…
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to…
CONSPECTUS: Two-dimensional (2D) compound materials are promising materials for use in electronics, optoelectronics, flexible devices, etc. because they are ultrathin and cover a wide range of properties. Among all methods to prepare 2D…
Two-dimensional (2D) halide perovskites are emerging as promising candidates for nano-electronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact…
Two-dimensional materials offer exceptional tunability of electronic and optical properties via strain and doping engineering. However, the unintentional introduction of polymeric residues during wet chemical 2D film transfer processes such…
Two-dimensional materials (2DM) and their derived heterostructures have electrical and optical properties that are widely tunable via several approaches, most notably electrostatic gating and interfacial engineering such as twisting. While…
An image-based deep learning framework is developed in this paper to predict damage and failure in microstructure-dependent composite materials. The work is motivated by the complexity and computational cost of high-fidelity simulations of…
A two-dimensional (2D) dislocation continuum theory is being introduced. The present theory adds elastic rotation, dislocation density, and background stress to the classical energy density of elasticity. This theory contains four material…
Emergence of topological states in strongly correlated systems, particularly two-dimensional (2D) transition-metal dichalcogenides, offers a platform for manipulating electronic properties in quantum materials. However, a comprehensive…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
Two-dimensional (2D) materials have become a new territory for exploring novel properties and functionalities because of their superior tunability. The unprecedented tunability of 2D materials is also accompanied by many and equally great…
The new generation of two-dimensional (2D) materials has shown a broad range of applications for optical and electronic devices. Understanding the properties of these materials when integrated with the more traditional three-dimensional…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…