Related papers: Novel Two-dimensional SiC2 Sheet with Full Pentago…
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
Torsion pendulums provide an opportunity to trap large masses in a potential weak enough to explore two-body gravitation. Cooled to, and then released from a ground state, weak quantum effects, including those from gravity, might reveal…
The exponentially growing number of interconnected devices in the Internet of Things poses an increasing amount of challenges to the field of cyber security and encryption. For authenticated use and communication, each device must securely…
Pursuing higher-temperature superconductors under ambient pressure continues to be a prominent topic in materials discovery. Isomorphic structures like MgB2 exhibit potential for conventional BCS-type superconductivity, but their transition…
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…
Owing to the interaction between the layers, the twisted bilayer two-dimensional materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart, and have attracted tremendous interests in…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
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…
In this work we present a detailed structural characterization of Si-4H, a newly discovered bulk form of hexagonal silicon (Si) with potential optoelectronic applications. Using multi-scale imaging, we reveal a hierarchical structure in the…
Silicene is a one-atom-thick 2D crystal of silicon with a hexagonal lattice structure that is related to that of graphene but with atomic bonds that are buckled rather than flat. This buckling confers advantages on silicene over graphene,…
Graphene has many advantageous properties, but its lack of an electronic band gap makes this two dimensional material impractical for many nanoelectronic applications, for example field effect transistors. This problem can be circumvented…
Optical and electronic properties of two dimensional few layers graphitic silicon carbide (GSiC), in particular monolayer and bilayer, are investigated by density functional theory and found different from that of graphene and silicene.…
A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) {\AA}, b = 3.8802(8) {\AA}, c = 13.193(3) {\AA}. The unique structure of (CaO)(FeSe) is built up of a…
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…
The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…
Bismuth oxyselenide (Bi$_2$O$_2$Se), a novel quasi-2D charge-carrying semiconductor, is hailed as one of the best emerging platforms for the next generation semiconductor devices. Recent efforts on developing diverse Bi$_2$O$_2$Se…
Two-dimensional semiconductors have emerged as a new class of materials for nanophotonics for their strong exciton-photon interaction and flexibility for engineering and integration. Taking advantage of these properties, we engineer an…
Two-dimensional (2D) materials with large band gaps and strong and tunable second-harmonic generation (SHG) coefficients play an important role in the miniaturization of deep-ultraviolet (DUV) nonlinear optical (NLO) devices. Despite the…
Diamond silicon (Si) is the leading material in current solar cell market. However, diamond Si is an indirect band gap semiconductor with a large energy difference (2.4 eV) between the direct gap and the indirect gap, which makes it an…