Related papers: Recent Progress of the Computational 2D Materials …
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…
Triggered by the development of exfoliation and the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or few atomic layers, two-dimensional (2D) materials such as graphene,…
The study of graphene, since its discovery around 2004, is possibly the largest and fastest growing field of research in material science, because of its exotic mechanical, thermal, electronic, optical and chemical properties. The studies…
A new two-dimensional material { Mg2B4C2, belonging to the family of the conventional superconductor MgB2, is theoretically predicted to exhibit superconductivity with critical temperature Tc estimated in the 47-48 K range (predicted using…
Most functional materials possess one single outstanding property and are limited to be used for a particular purpose. Instead of integrating materials with different functions into one module, designing materials with controllable…
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…
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…
Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…
Artificial intelligence is revolutionizing computational chemistry, bringing unprecedented innovation and efficiency to the field. To further advance research and expedite progress, we introduce the Quantum Open Organic Molecular (QO2Mol)…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
Two-dimensional (2D) materials have attracted a great deal of interest in recent years. This family of materials allows for the realization of versatile electronic devices and holds promise for next-generation (opto)electronics. Their…
Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…
Phonons play a crucial role in many properties of solid state systems, such as thermal and electrical conductivity, neutron scattering and associated effects or superconductivity. Hence, it is expected that topological phonons will also…
Recent intensive research on two-dimensional materials (2DMs) rekindle the interest in the intercalation of various atoms and molecules into layered compounds as a tool to manufacture 2DMs and tune their optoelectronic, magnetic and…
Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of…
Two-dimensional (2D) materials are categorized into van der Waals (vdW) and non-vdW types. However, no relevant descriptors have been proposed for identifying the latter. Here, we identify the non-vdW 2D materials by calculating the…
Two-dimensional (2D) materials with multifunctional properties, such as negative Poisson's ratio (NPR), magnetism, catalysis, and energy storage capabilities, are of significant interest for advanced applications in flexible electronics,…
The exploration for novel two-dimensional (2D) materials with diverse electronic characteristics has attracted growing interest in recent years. Using density functional theory (DFT) calculations, we have predicted a new family of 2D…