相关论文: Carbon Phosphide Monolayer with Superior Carrier M…
Phase stability and properties of two-dimensional phosphorus carbide, P$_x$C$_{1-x}$, are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer P$_x$C$_{1-x}$ is found to…
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding…
Two-dimensional crystals are emerging materials for nanoelectronics. Development of the field requires candidate systems with both a high carrier mobility and, in contrast to graphene, a sufficiently large electronic bandgap. Here we…
2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit.…
Black phosphorus (BP), a two-dimensional (2D) van der Waals layered material composed of phosphorus atoms, has been one of the most actively studied 2D materials in recent years due to its tunable energy band gap (tunable even to a negative…
Two-dimensional (2D) semiconductors with direct and modest bandgap and ultrahigh carrier mobility are highly desired functional materials for nanoelectronic applications. Herein, we predict that monolayer CaP3 is a new 2D functional…
A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS$_3$) monolayer sheet, is predicted to possess desired electronic properties for nanoelectronic applications. On basis of the first-principles calculations within…
Preceding the current interest in layered materials for electronic applications, research in the 1960's found that black phosphorus combines high carrier mobility with a fundamental band gap. We introduce its counterpart, dubbed few-layer…
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based…
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…
Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
Within the past few years, atomically thin black phosphorus (BP) has been demonstrated as a fascinating new 2D material that is promising for novel nanoelectronics and nanophotonics applications, due to its many unique properties such as…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
The room temperature carrier mobility in atomically thin 2D materials is usually far below the intrinsic limit imposed by phonon scattering as a result of scattering by remote charged impurities in its environment. We simulate the charged…
Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $\alpha$-, $\beta$-, and $\gamma$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $\alpha$-PN and…
Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…
The recent renaissance of black phosphorus (BP) as a two-dimensional 2D layered material has generated tremendous interest in its tunable electronic band gap and highly anisotropic transport properties that offer new opportunities for…
The carbon monolayer band structure calculated in the approximation of weakly interacting {\pi} electrons corresponds to massless electron excitations known as Dirac fermions not previously observed in any other material. However, if strong…