Related papers: NH3 gas sensing over 2D Phosphorene sheet: A First…

Graphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. Also, they cost less to synthesize, and they are…

In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…

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…

First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing…

The discovery of graphene and the related fascinating capabilities have triggered an unprecedented interest in inorganic two-dimensional (2D) materials. Despite the impressive impact in a variety of photonic applications, the absence of…

Two-dimensional electron gases (2DEG) have been an important source of experimental discovery and conceptual development in condensed matter physics for decades. When combined with the unique electronic properties of two-dimensional (2D)…

Using the first-principles GW-Bethe-Salpeter equation method, here we study the excited-state properties, including quasi-particle band structures and optical spectra, of phosphorene, a two-dimensional (2D) atomic layer of black phosphorus.…

The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…

We have discovered and studied the effect of the asymmetric deformation of a photonic crystal in the form of a change in the slope of the crystal planes as it is filled with a gaseous analyte. We have demonstrated that the use of a new…

The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…

Hexagonal boron nitride (hBN) and black phosphorus (bP) are crystalline materials that can be seen as ordered stackings of two-dimensional layers, which lead to outstanding anisotropic physical properties. The knowledge of the thermal…

Phosphorene, a two-dimensional (2D) monolayer of black phosphorus, has attracted considerable theoretical interest, although the experimental realization of monolayer, bilayer, and few-layer flakes has been a significant challenge. Here we…

Plasmons --the collective oscillations of electrons in conducting materials-- play a pivotal role in nanophotonics because of their ability to couple electronic and photonic degrees of freedom. In particular, plasmons in graphene --the…

First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have…

Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of 4-sulfobenzenediazonium salts (4SBD) as bandgap modifier in…

Antimonene, a new group-VA 2D semiconducting material beyond phosphorene, was recently synthesized through various approaches and was shown to exhibit a good structural integrity in ambient conditions and various interesting properties. In…

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…

While doping and defects are often considered detrimental to material performance, at the nanoscale, modifications are needed to create novel properties beneficial for device applications. In this work, we focus on optimizing graphene as a…

The temperature is a central parameter affecting the chemical and physical properties of dense cores of interstellar clouds and their evolution to star formation. The chemistry and the dust properties are temperature dependent and the…

We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band…