Related papers: Two-Dimensional PN Monolayer Sheets with Fantastic…
Nanoparticle monolayer sheets are ultrathin inorganic-organic hybrid materials that combine highly controllable optical and electrical properties with mechanical flexibility and remarkable strength. Like other thin sheets, their low bending…
Based on first-principles calculations, we present a quantum confinement mechanism for the band gaps of blue phosphorene nanoribbons (BPNRs) as a function of their widths. The BPNRs considered have either armchair or zigzag shaped edges on…
We investigate the vibrational properties and Raman spectra of two-dimensional Ga$_2$O$_3$ monolayer, using density functional theory. Two ferroelectric (FE) phases of Ga$_2$O$_3$ monolayer with wurtzite(WZ) and zincblende(ZB) structures(…
Black phosphorus (P), a layered material that can be isolated down to individual 2D crystalline sheets, exhibits highly anisotropic mechanical properties due to its corrugated crystal structure in each atomic layer, which are intriguing for…
First-principles spin-polarized calculations have been performed on passivated Boron-Nitride Nanoribbons (BNNRs) with pentagon-heptagon line-defects (PHLDs) (also called as Stone-Wales line-defects). Two kinds of PHLDs, namely, even-line…
The zig-zag Nitrogen (N) chain similar to the Ch-N structure has long been considered a potential high energy density structure. However, all previously predicted zig-zag N chain structures similar to Ch-N exhibit imaginary frequencies in…
In a recent advance, Nb3Cl8 two-dimensional crystals with a kagome lattice and electronic topological flat bands has been experimentally fabricated (Nano Lett. 2022, 22, 4596). In this work motivated by the aforementioned progress, we…
Phosphorene, the single- or few-layer form of black phosphorus, was recently rediscovered as a twodimensional layered material holding great promise for applications in electronics and optoelectronics. Research into its fundamental…
Black phosphorus (BP) has recently emerged as an alternative 2D semiconductor owing to its fascinating electronic properties such as tunable bandgap and high charge carrier mobility. The structural investigation of few-layer BP, such as…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
Using first-principles calculations, we systematically study the atomic structures and electronic properties for two dimensional triangular ZnO nanoislands that are graphite-like with monolayer and bilayer thickness. We find that the…
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope, named pentagraphene (PG), was proposed. In this study, we…
The phases in the ZnO half of the ZnO-In2O3 binary system are natural superlattices consisting of periodic stacking of single InO2 sheets separated by indium doped ZnO blocks with a spacing that depends on the composition according to the…
Ultrathin two-dimensional nanosheets raise a rapidly increasing interest due to their unique dimensionality-dependent properties. Most of the two-dimensional materials are obtained by exfoliation of layered bulk materials or are grown on…
Perfluoropentacene (PFP), an $n$-type organic semiconductor, is deposited at monolayer and bilayer coverage on Cu(111). Scanning tunneling microscopy at various bias voltages is used to investigate the geometric and electronic structure of…
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…
The phase transition between type-I and type-II Dirac semimetals will reveal a series of significant physical properties because of their completely distinct electronic, optical and magnetic properties. However, no mechanism and materials…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Controlling anisotropy is a key concept to generate complex functionality in advanced materials. For this, oriented attachment of nanocrystal building blocks, a self assembly of particles into larger single crystalline objects, is one of…
Chemically realistic quasi-one-dimensional (1D) materials in which Dirac fermions and highly degenerate flat bands coexist intrinsically at the Fermi level are exceedingly rare, while representing a highly desirable platform for correlated…