Related papers: Computational methods for 2D materials modelling
The scientific community has witnessed tremendous expansion of research on layered (i.e. two-dimensional, 2D) materials, with increasing recent focus on applications to photonics. Layered materials are particularly exciting for manipulating…
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Exotic phenomenon can be achieved in quantum materials by confining electronic states into two dimensions. For example, relativistic fermions are realised in a single layer of carbon atoms, the quantized Hall effect can result from…
Two-dimensional (2D) materials have disrupted materials science due to the development of van der Waals technology. It enables the stacking of ultrathin layers of materials characterized by vastly different electronic structures to create…
Confinement can significantly alter fluid properties, offering potential for specific technological applications. However, achieving precise control over the structural complexity of confined fluids and soft matter remains challenging, as…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
This article provides an overview, primarily from an experimental perspective, of recent progress and future prospects in using helium to realize a range of quantum materials of generic interest, by "top-down" and "bottom-up"…
We give a brief account of the current limitations and possibilities in the field of computational simulation of materials. We then focus on the effect that the emergence of machine learning interatomic potentials is having on the field and…
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…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
The successful exfoliation of graphene from graphite has brought significant attention to predicting new two-dimensional (2D) materials that can be realized experimentally. As a consequence, first-principles studies of novel 2D materials…
Quantum materials exhibit a wide array of exotic phenomena and practically useful properties. A better understanding of these materials can provide deeper insights into fundamental physics in the quantum realm as well as advance technology…
Important recent advances in transmission electron microscopy instrumentation and capabilities have made it indispensable for atomic-scale materials characterization. At the same time, the availability of two-dimensional materials has…
A variety of computational models have been developed to describe active matter at different length and time scales. The diversity of the methods and the challenges in modeling active matter---ranging from molecular motors and cytoskeletal…
Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…
With the shrinking of dimensionality, Coulomb interactions play a distinct role in two-dimensional (2D) semiconductors owing to the reduced dielectric screening in the out-of-plane direction. Apart from dielectric screening, free charge…
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…
The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…