Related papers: Versatile electronic properties and exotic edge st…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Iron-based superconductors, with the ThCr$_{2}$Si$_{2}$-type tetragonal structure (122 family), due to the iron arsenide/selenide layers exhibit several characteristic electronic properties. For example, multiband character mosty associated…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
Zigzag edges of graphene nanostructures host localized electronic states that are predicted to be spin-polarized. However, these edge states are highly susceptible to edge roughness and interaction with a supporting substrate, complicating…
Electronic structures of SiC nanoribbons have been studied by spin-polarized density functional calculations. The armchair nanoribbons are nonmagnetic semiconductor, while the zigzag nanoribbons are magnetic metal. The spin polarization in…
We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on chalcogenide-based atomic chains derived from van der…
Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…
Single-Dirac-cone topological insulators (TI) are the first experimentally discovered class of three dimensional topologically ordered electronic systems, and feature robust, massless spin-helical conducting surface states that appear at…
The one-dimensional metallic states that appear at the zigzag edges of semiconducting two-dimensional transition metal di-chalcogenides (TMDCs) result from the intrinsic electric polarization in these materials, which for D$_{3h}$ symmetry…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
We derive a model of localized edge states in the finite width strip for two-dimensional electron gas formed in the hybrid system of bismuth monolayer deposited on the silicon interface and described by the nearly-free electron model with…
A novel two-dimensional carbon allotrope, rectangular graphyne (R-graphyne) with tetra-rings and acetylenic linkages, is proposed by first-principles calculations. Although the bulk R-graphyne exhibits metallic property, the nanoribbons of…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
We suggest a new family of Co/Ni-based materials that may host unconventional high temperature superconductivity (high-T$_c$). These materials carry layered square lattices with each layer being formed by vertex-shared transition metal…
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…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Quasi one-dimensional nanoribbons are excellent candidates for nanoelectronics, therefore here we investigate by means of density functional theory the structure and electronic properties of a new kind of 1D ribbons, namely: centered…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…