The complexity of the topological and combinatorial configuration space of MXenes can give
rise to gigantic design challenges that cannot be addressed through traditional experimental …

The hydrogen storage capacity of Boron Nitride nanosheet has been performed by using
density functional theory (DFT). All the structural and electronic properties of a monolayer …

The article reviews the current state of research of the synthesis, structural, electrophysical
and spectroscopic properties of layered transition metal dichalcogenides (TMDs) of group 4 …

Using first-principles calculations, we investigated the energetics and structural properties of
cation substitutional doping (TM= Cr, Mn, Fe, Mo, Ru, W, Os), anion substitutional doping (F …

We have reported the electronic, magnetic and optical properties of carbon doped bilayer
hexagonal boron nitride (h‐BN) using thedensity functional theory. A single C‐doping at B/N …

The need for sustainable energy systems and reducing greenhouse gas emissions are key
drivers in the development of liquid hydrogen organic carriers (LOHCs). Density functional …

Previously, most of the theoretical/computational density functional theory (DFT) simulations
of transition metal dichalcogenides (TMDs) were used to gain insight into their non-doped …

Two dimensional HfS2 is a material with potential applications in the field of photo-catalysis
and advanced solid state devices. Density functional theory with the Hubbard U parameter …

Exotic features of two-dimensional materials have been demonstrated, making them
particularly appealing for both photocatalytic and photovoltaic applications. van der Waals …

In the search for an energy storage medium with higher electronic conductivity, rate
performance and moderate volume expansion, van der Waals heterostructures are a …