相关论文: Chemical functionalization, electronic and dielect…

Band gap tuning and dielectric properties of small organic ligands adsorbed on bidimensional germanium monolayers (germanene) have been investigated using first-principles calculations. We show that the adsorption of these small groups…

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)…

Adsorption of small ligands on semiconductor surfaces is a possible route to modify these surfaces so that they can be used in biosensing and optoelectronic devices. In this work we perform density-functional theory calculations of…

This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…

The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…

Stanene is a two-dimensional (2D) buckled honeycomb structure which has been studied recently owing to its promising electronic properties for potential electronic and spintronic applications in nanodevices. In this article, we present a…

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…

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…

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…

Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals density functional theory calculations (DFT-D). The calculated…

Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…

We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…

In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $\alpha$, and $\beta$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and…

Due to the strong quantum confinement effect, few-layer {\gamma}-InSe exhibits a layer-dependent bandgap, spanning the visible and near infrared regions, and thus recently draws tremendous attention. As a two-dimensional material, the…

The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…

Stanene is a quantum spin hall insulator and a promising material for electronic and optoelectronic devices. Density functional theory (DFT) calculations are performed to study the band gap opening in stanene by elemental mono- (B, N) and…

We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…

Bilayer graphene (BLG) with a tunable bandgap appears interesting as an alternative to graphene for practical applications, thus its transport properties are being actively pursued. Using density functional theory and perturbation analysis,…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…