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Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and energetically calculated as new stable ultra-hard phases…
We report the quasiparticle band gap, excitons, and highly anisotropic optical responses of few-layer black phosphorous (phosphorene). It is shown that these new materials exhibit unique many-electron effects; the electronic structures are…
A silicene-like polymorph of the Si111 7x7 surface is proposed that resolves numerous experimental paradoxes and inconsistencies arising over the past 34 years. An analysis of the three established surface state charge densities from atom…
Carbon allotropes have vast potential in various applications, including superconductivity, energy storage, catalysis, and photoelectric semiconductor devices. Recently, there has been significant research interest in exploring new carbon…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…
Microstructure and mechanical properties of bulk polycristalline boron phosphides (cubic BP and rhombohedral B12P2) have been studied by scanning electron microscopy and micro- and nanoindentation. The obtained data on hardness, elastic…
We report a general scheme to systematically construct two classes of structural families of superhard sp3 carbon allotropes of cold compressed graphite through the topological analysis of odd 5+7 or even 4+8 membered carbon rings stemmed…
Two novel two-dimensional carbon allotropes comprised of octagons and pentagons are proposed based on the first-principles calculations. The two carbon allotropes, named OPG-L and OPG-Z, are found to have distinct properties. OPG-L is…
This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr,Ca)Pd2As2 with Tc about 1K and similar but structurally different system BaPd2As2. Despite…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
The realization of air-stable 2D metals epitaxial to SiC and capped by graphene creates a potentially immense chemical space of 2D metals and alloys that could expand the variety of solid-state excitations unique to 2D metals beyond what is…
Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…
The anisotropy of the electronic structure of ternary nanolaminate V2GeC is investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured polarization-dependent emission spectra of V L2,3, C K, Ge M1 and Ge M2,3 in V2GeC are…
Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) are emerging as a unique class of 2D electronic materials. However, intrinsically semiconducting 2D c-MOFs with gaps in the Vis-NIR and high charge carrier mobility have been…
The current state of the chemical functionalization of three types of single sheet 2D materials, namely, graphene, molybdenum disulfide (MoS2), and black phosphorus (BP) is summarized. Such 2D sheet polymers represent currently an emerging…
Carbon has three hybridization forms of sp-, sp2- and sp3-, and the combination of different forms can obtain different kinds of carbon allotropes, such as diamond, carbon nanotubes, fullerene, graphynes (GYs) and graphdiyne (GDY). Among…
We have investigated the structural, mechanical and electronic properties of D-carbon by ab initio calculations, a new phase of crystalline sp3 carbon (pace group D2h5, Pmma-orthorhombic). Total-energy calculations demonstrate that D-carbon…
The presence in the graphyne sheets of a variable amount of sp2/sp1 atoms, which can be transformed into sp3-like atoms by covalent binding with one or two fluorine atoms, respectively, allows one to assume the formation of fulorinated…
We propose three-dimensional carbon (3D-C) structures based on the Archimedean lattices (ALs) by combining $sp^2$ bonding in the polygon edges and $sp^3$ bonding in the polygon vertices. By first-principles calculations, four types of 3D-C…