Related papers: Structure map of AB$_2$ type 2D materials by high-…

Two-dimensional (2D) layered materials, demonstrating significantly different properties from their bulk counterparts, offer a materials platform with potential applications from energy to information processing devices. Although some…

Here, we designed two promising schemes to realize the high-entropy structure in a series of quasi-two-dimensional compounds, transition metal dichalcogenides (TMDCs). In the intra-layer high-entropy plan, (HEM)X2 compounds with…

Boron is the fifth element in the periodic table and possesses rich chemistry second only to carbon. A striking feature of boron is that B12 icosahedral cages occur as the building blocks in bulk boron and many boron compounds. This is in…

2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit.…

Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…

Metal-organic frameworks (MOFs) are an important class of materials that present intriguing opportunities in the fields of sensing, gas storage, catalysis, and optoelectronics. Very recently, two-dimensional (2D) MOFs have been proposed as…

Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always…

Remarkable optical and electrical properties of two-dimensional (2D) materials, such as graphene and transition-metal dichalcogenide (TMDC) monolayers, offer vast technological potential for novel and improved optoelectronic nanodevices,…

Over the past two decades, 2D materials have rapidly evolved into a diverse and expanding family of material platforms. Many members of this materials class have demonstrated their potential to deliver transformative impact on fundamental…

In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…

The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization…

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…

In this paper we address the characterization of the structure of condensed materials, periodic and non-periodic. Carrying out an extensive study of over 7000 different groundstate structures of a 2D lattice model of binary packing, we find…

Low-symmetry 2D materials---such as ReS$_2$ and ReSe$_2$ monolayers, black phosphorus monolayers, group-IV monochalcogenide monolayers, borophene, among others---have more complex atomistic structures than the honeycomb lattices of…

Magnetic van der Waals materials are an important building block to realize spintronic functionalities in heterostructures of two-dimensional (2D) materials. Yet, establishing their magnetic and electronic properties and the…

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…

We conducted a high-throughput search for topological magnetic materials on 522 new, experimentally reported commensurate magnetic structures from MAGNDATA, doubling the number of available materials on the Topological Magnetic Materials…

It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…

Current research on three-dimensional metamaterial has largely focused on conventional strut, plate, and shell-based lattice designs. Although these designs offer several advantages, they possess inherent limitations that can restrict their…

Group IV and V monolayers are very crucial 2D materials for their high carrier mobilities, tunable band gaps, and optical linear dichroism. Very recently, a novel group IV-V binary compound, Sn2Bi, has been synthesized on silicon substrate,…