Related papers: Group-IV Pentaoctite: A New 2D Material Family
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
The recent discovery of the spin supersolid candidate Na$_2$BaCo(PO$_4$)$_2$ stimulates numerous research interest on the triangular-lattice transition-metal phosphates. Here we report a comprehensive study on the structural, magnetic and…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…
Halide perovskites are promising materials for light-emitting and light-harvesting applications. In this context, two-dimensional perovskites such as nanoplatelets or Ruddlesden-Popper and Dion-Jacobson layered structures are important…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
The significant surge in energy use and escalating environmental concerns have sparked worldwide interest towards the study and implementation of solar cell technology. Perovskite solar cells (PSCs) have garnered remarkable attention as an…
Achieving large-area uniform two-dimensional (2D) metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step towards future applications in electronic devices. Here we successfully fabricated…
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
Two-dimensional (2D) phase-change materials (PCMs) with moderate transition barriers and distinctly contrasting properties are highly desirable for multifunctional devices, yet such systems remain scarce. Using first-principles…
The advancement of two-dimensional polar metals tends to be limited by the incompatibility between electric polarity and metallicity as well as dimension reduction. Here, we report polar and metallic Janus monolayers of MoSi$_2$N$_4$ family…
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…
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…
Two-dimensional (2D) magnets have great potentials for applications in next-generation information devices. Since the recent experimental discovery of intrinsic 2D magnetism in monolayer CrI$_3$ and few-layer Cr$_2$Ge$_2$Te$_6$, intensive…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
Semiconductor-microcavity polaritons are composite quasiparticles of excitons and photons, emerging in the strong coupling regime. As quantum superpositions of matter and light, polaritons have much stronger interparticle interactions…
The family of emerging low-symmetry and structural in-plane anisotropic 2D materials have been expanding rapidly in recent years. As an important emerging anisotropic 2D material, the black phosphorene (BP) analog group IVA-VI metal…
Beryllium polynitrides, BeN4 is a novel layered material, which has been most recently fabricated under high pressure (Phys. Rev. Lett. 126(2021), 175501). As a new class of 2D materials, in this work we conduct first-principles…
Analyzing phase transitions using the inherent geometrical attributes of a system has garnered enormous interest over the past few decades. The usual candidate often used for investigation is graphene -- the most celebrated material among…
Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…