Related papers: Design of Phosphorene for Hydrogen Evolution Perfo…
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…
The objective of this work is to study the effects of charge redistribution, applied layer-normal electric fields, applied strain, and layer engineering on the band alignment of Black Phosphorus (BP)/Molybdenum disulphide (MoS2)…
Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also it possesses a layer-number dependent direct bandgap (in the range of 0.3 eV~1.5 eV).…
The surface potential and the efficiency of interfacial charge transfer are extremely important for designing future semiconductor devices based on the emerging two-dimensional (2D) phosphorene. Here, we directly measured the strongly…
Sulfide-based photocatalysts (PC) are promising materials for efficiently producing hydrogen (H2). This chapter aims to provide a detailed survey of the recent advancements in sulfide-based photocatalysts and emphasize their enhanced…
In this work, we provide a detailed analysis of phosphorene performance as n-type and p-type active materials. The study is based on first principles calculation of phosphorene electronic structure, and resulting electron and hole…
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…
Developing cost-effective and high-performance electrodes is critical for advancing hydrogen (H$_2$) production through electrochemical water splitting. In this study, we present a novel electrode design by depositing a $\beta$-MnO$_2$…
Black phosphorus presents a very anisotropic crystal structure, making it a potential candidate for hyperbolic plasmonics, characterized by a permittivity tensor where one of the principal components is metallic and the other dielectric.…
Based on the crystal structures of the previously proposed low energy phosphorene allotropes {\eta}-P and {\theta}-P (Nano. Lett. 2015, 15, 3557), we propose five new structural stable phosphorene boys (XX-XY or XY-XY) and girls (XX-XX)…
The poor structural stability of phosphorene in air was commonly ascribed to humidity and oxygen molecules. Recent exfoliation of phosphorene in deoxygenated water promotes the need to re-examine the role of H2O and O2 molecules.…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
A novel oxygen evolution reaction (OER) catalyst (3D S235-P steel) based on steel S235 substrate has been successfully prepared via a facile one-step surface modification. The standard Carbon Manganese steel was phosphorizated superficially…
Ultrathin black phosphorus, or phosphorene, is the second known elementary two-dimensional material that can be exfoliated from a bulk van der Waals crystal. Unlike graphene it is a semiconductor with a sizeable band gap and its excellent…
Phosphorene is a promising two dimensional (2D) material with a direct band gap, high carrier mobility, and anisotropic electronic properties. Phosphorene-based electronic devices, however, are found to degrade upon exposure to air. In this…
As a galaxy evolves, its chemical composition changes and the abundance ratios of different elements are powerful probes of the underlying evolutionary processes. Phosphorous is an element whose evolution has remained quite elusive until…
Excitation of hybrid modes constituted by different material-supported polaritons is a common way to enhance the near-field radiative energy transport, which has fascinating promise in applications of thermal photonics. Here, we investigate…
Electrochemical reactions for hydrogen and hydrogen peroxide production are essential for energy conversion to diminish energy crisis, but still lack efficient electrocatalysts. Development of non\-noble metal bifunctional electrocatalysts…
Molybdenum disulfide (MoS2) has emerged as a promising, cost-effective catalyst for hydrogen production via water splitting. We investigate the structural and electrocatalytic properties of MoS2 thin films deposited on different substrates…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…