相关论文: Structure map of AB$_2$ type 2D materials by high-…

The discovery of two-dimensional (2D) materials with tailored properties is critical to meet the increasing demands of high-performance applications across flexible electronics, optoelectronics, catalysis, and energy storage. However,…

We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…

Two-dimensional (2D) materials are among the most promising candidates for beyond-silicon electronic, optoelectronic and quantum computing applications. Recently, their recognized importance sparked a push to discover and characterize novel…

Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of…

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…

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…

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…

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…

A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed…

We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We identify hundreds of anisotropic materials and classify them…

We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a ``combinatorial engine'' that constructs potential compounds by occupying all possible Wyckoff…

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 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…

The past decade has seen rapid growth in the number of experimentally realized two-dimensional (2D) materials with diverse chemical and physical properties. However, information on their crystal structure, synthesis routes, and measured or…

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…

Due to their versatile composition and customizable properties, A$_2$BC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent magnets, and spintronic devices. The discovery of…

Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope…

Two-dimensional (2D) materials that can host qubits with long spin coherence time (T2) have the distinct advantage of integrating easily with existing microelectronic and photonic platforms, making them attractive for designing novel…

Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…

Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…