Related papers: Ab Initio Physics Calculations for Borophene for E…
Since two-dimensional boron sheet (borophene) synthesized on Ag substrates in 2015, research on borophene has grown fast in the fields of condensed matter physics, chemistry, material science, and nanotechnology. Due to the unique physical…
Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…
Most recent exciting experimental advances introduced buckled and flat borophene nanomembranes as new members to the advancing family of two-dimensional (2D) materials. Borophene, is the boron atom analogue of graphene with interesting…
Two-dimensional metals, such as graphene, have undergone extensive exploration, with graphene exhibiting a metallic response limited to the infrared spectral range. Overcoming the challenge of extending the electron mobility in…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
The past decade has witnessed numerous discoveries of two-dimensional (2D) semimetals and insulators, whereas 2D metals are rarely identified. Borophene, a monolayer boron sheet, has recently emerged as a perfect 2D metal with unique…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
We study the electronic transport properties of two-dimensional (2D) fully-hydrogenated borophene (namely, borophane), using the density functional theory and non-equilibrium Green's function approaches. Borophane shows a perfect electrical…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
The band structures of bulk transition metal dichalcogenides ReS2 and ReSe2 are presented, showing the complicated nature of the interband transitions in these materials, with several close-lying band gaps. Three-dimensional plots of…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
Currently, solid interfaces composed of two-dimensional materials (2D) in contact with metal surfaces (m-surf) have been the subject of intense research, where the borophene bilayer (BBL) has been considered a prominent material for the…
The development of semiconductor electronics is shortly reviewed, beginning with the development of germanium devices (band gap $E_g=0.66$ eV) after world war II. Quickly a tendency to alternative materials with wider band gap became…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
In search of substrates for adsorption of He atoms allowing for novel quantum phases in restricted geometry we study the case of borophane. We focus on two allotropes of borophane, alpha-4H and Rect-2H. With a suitable Density Functional…