Photocatalytic water splitting has long been considered as a source of pollution-free clean
energy and finding an efficient photocatalyst for this reaction has remained a major …

We have investigated the geometrics, energetics, charge transfer, electron localization
function (ELF), electron difference density (EDD), work function, electronic and gas sensing …

Inorganic perovskite materials have drawn more interest in solar technology because of their
outstanding structural, optical, and electrical features. Utilizing first-principles density …

Volatile organic compounds (VOCs) are a class of air pollutants which seriously affect the
ecological environment and threaten human health. Adsorption of VOCs is considered as a …

Two dimensional nitrogenated holey graphene (2D-C2N) is often considered as an ideal
material for hydrogen storage applications owing to its lower mass density and high surface …

Photocatalytic water splitting is a promising method for the production of clean energy and
searching for efficient photocatalysts has received extensive attention. Fabricating type-II …

The production of ammonia (NH3), an important carbon-free chemical, through nitrogen (N2)
fixation under mild conditions, is one of the most challenging and attractive chemical …

In this work, we used different approximations, namely the GGA and LDA of the density
functional theory framework, to investigate the properties of the double perovskite Cs2SnX6 …

Recently, a novel nitrogenated holey two-dimensional material, C 2 N, has been
successfully synthesized via a simple wet-chemical reaction. Its merits have drawn much …

In this paper, the C 2 N based solar cell has been developed and simulated with varied
buffer layers (MZO, IGZO, Cd 0.5 Zn 0.5 S, and PCBM). The study is performed by utilizing …