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Searching for materials with single atom-thin as well as planar structure, like graphene and borophene, is one of the most attractive themes in two dimensional materials. Herein, using density functional theory calculations, we have…
Recent $\textit{ab initio}$ theoretical calculations of the electrical performance of several two-dimensional materials predict a low-field carrier mobility that spans several orders of magnitude (from 26,000 to 35 cm$^{2}$ V$^{-1}$…
Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio…
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
We predict from DFT based electronic structure calculations that a monolayer made up of Carbon and Arsenic atoms, with a chemical composition (CAs3) forms an energetically and dynamically stable system. The optimized geometry of the…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…
The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
Graphene is known as a two-dimensional Dirac semimetal, in which electron states are described by the Dirac equation of relativistic quantum mechanics. Three-dimensional analogues of graphene are characterized by Dirac points or lines in…
The expanded phthalocyanine (EPc) single-layer sheets with double transition metals (labeled as TM2EPc, TM = Sc-Zn) are predicted to be a new class of two-dimensional (2D) metal-organic materials with a series of favorable functional…
Semi-metallic graphene and semiconducting monolayer transition metal dichalcogenides (TMDCs) are the two-dimensional (2D) materials most intensively studied in recent years. Recently, black phosphorus emerged as a promising new 2D material…
Two-dimensional (2D) materials, such as graphene and transition metal dichalcogenides have attracted great attention because of the rich physics and potential applications in next-generation nano-sized electronic devices. Recently,…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed…
Charge density waves (CDWs) in two-dimensional (2D) materials have been a major focus of research in condensed matter physics for several decades due to their potential for quantum-based technologies. In particular, CDWs can induce a…
Due to the flexibility of C and N atoms in forming different types of bonds, the prediction of new two-dimensional (2D) carbon nitrides is a hot topic in the field of carbon-based materials. Using first-principles calculations, we propose…
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…
Two-dimensional (2D) carbon allotropes have drawn significant interest owing to their impressive physical and chemical characteristics. Following graphene's isolation, a wide range of 2D carbon materials has been suggested, each with…