相关论文: Carbon Phosphide Monolayer with Superior Carrier M…

Black phosphorus (bP) is the second known elemental allotrope with a layered crystal structure that can be mechanically exfoliated down to atomic layer thickness. We have fabricated bP naked quantum wells in a back-gated field effect…

The allotropes of a new layered material, phosphorus carbide (PC), have been predicted recently and a few of these predicted structures have already been successfully fabricated. Herein, by using first-principles calculations we…

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…

We introduce 3D-DPhyne, a novel three-dimensional (3D) carbon allotrope derived from the dodecaphenylyne framework, and investigate its structural, electronic, optical, and mechanical properties using first-principles calculations. The…

Crystal phase is well studied and presents a periodical atom arrangement in three dimensions lattice, but the "amorphous phase" is poorly understood. Here, by starting from cage-like bicyclocalix[2]arene[2]triazines building block, a…

The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…

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…

The success of isolating small flakes of atomically thin layers through mechanical exfoliation has triggered enormous research interest in graphene and other two-dimensional materials. For device applications, however, controlled large-area…

Two dimensional materials as electrodes have shown unique advantages such as the infinite planar lengths, broad electrochemical window, and much exposed active sites. In this work, by means of density functional theory computations, we…

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…

Strongly interacting electrons in layered materials give rise to a plethora of emergent phenomena, such as unconventional superconductivity. heavy fermions, and spin textures with non-trivial topology. Similar effects can also be observed…

The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…

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…

The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…

The assembly of molecules to form covalent networks can create varied lattice structures with distinct physical and chemical properties from conventional atomic lattices. Using the smallest stable [5,6]fullerene units as building blocks,…

As the only non-carbon elemental layered allotrope, few-layer black phosphorus or phosphorene has emerged as a novel two-dimensional (2D) semiconductor with both high bulk mobility and a band gap. Here we report fabrication and transport…

Searching for two-dimensional (2D) organic Dirac materials, which have more adaptable practical applications in comparing with inorganic ones, is of great significance and has been ongoing. However, only two kinds of these materials with…

Black phosphorus (BP) exhibits highly anisotropic properties and dynamical behavior that are unique even among two-dimensional and van der Waals (vdW) layered materials. Here, we show that an interlayer lattice contraction and concerted,…

Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an…

We investigate theoretically 2D electronic transport in Si:P $\delta$-doped layers limited by charged-dopant scattering. Since the carrier density is approximately equal to the dopant impurity density, the density dependent transport shows…