Related papers: Exploring charge density distribution and electron…

Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the…

We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that all functionalized structures have topological insulating (TI)…

In this research work, the 2D structure of the germanene layer is compounded with 2D group-III phosphides: AlP and GaP. The planar structure of AlP and low-buckled GaP have been taken to form the bilayer patterns. In each case, three…

Using first-principles Density Functional Theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or exerted by a perpendicular electric…

First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…

The anchoring of benzene molecules on lithium adsorption sites at the surface of graphene and nanoribbons thereof are investigated. The effects of adsorbate densities, specific adsorption locations, and spin states on the structural…

Opening a sizable band gap in the zero-gap germanene without heavy loss of carrier mobility is a key issue for its application in nanoelectronic devices such as high-performance field effect transistors (FETs) operating at room temperature.…

Since graphene was synthesized the interest for building new 2D and 3D structures based on the carbon allotropes has been growing every day. One of these 3D structures is know as carbon schwarzites. Schwarzites consist of carbon…

Photonic band structure of metal-dielectric and semiconductor-dielectric layered structures are studied in the presence of a strong absorption. It is shown that absorption can enlarge some gaps by as much as 50%.

Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…

We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…

The thermoelectric properties in one- and two-dimensional silicon and germanium structures have been investigated using first-principle density functional techniques and linear response for the thermal and electrical transport. We have…

Germanene nanoribbons, with buckled structures, exhibit unique electronic properties. The complicated relations among the quantum confinement, the spin-orbital coupling, the magnetic quantization, the electric-field dominated quantum…

We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis…

The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…

Based on first-principles calculations of structure optimization, phonon modes and finite temperature molecular dynamics, we predict that silicon and germanium have stable, two-dimensional, low-buckled, honeycomb structures. Similar to…

Recently cycloarene has been experimentally obtained in a self-assembled structure, forming graphene-like monoatomic layered systems. Here, we establish the bandgap engineering/prediction in cycloarene assemblies within a combination of…

A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC), which introduces a material with unique optoelectronic properties. Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and…

We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…

New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…