Related papers: On Using Non-Kekule' Triangular Graphene Quantum D…

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…

By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules…

Graphene is an ideal material for hot-electron bolometers, due to its low heat capacity and weak electron-phonon coupling. Nanostructuring graphene with quantum dot constrictions yields detectors with extraordinarily high intrinsic…

We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional…

Using periodic DFT, we examined the adsorption of NO2, NH3, and O3 on the h-BN side of a graphene/h-BN heterostructure designed as a model gas sensor material. The h-BN overlayer serves both as an active adsorption surface and as protection…

Photoluminescence of graphene quantum dots (GQDs) of shungite, attributed to individual fragments of reduced graphene oxide (rGO), has been studied for the frozen rGO colloidal dispersions in water, carbon tetrachloride, and toluene.…

We report on the synthesis and characterization of the epoxy-based composites with the few-layer graphene fillers, which are capable of the duel functional applications. It was found that composites with the certain types of few-layer…

In this study, structural stability, electronic, optical and vibrational properties of DNA nucleobase adsorbed Graphene Quantum Dot (GQD) has been investigated using density functional theory. Based on state-of-art electronic structure…

Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors,…

Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…

In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…

Substrate plays a crucial role in determining transport and low frequency noise behavior of graphene field effect devices. Typically, heavily dope Si/SiO$_2$ substrate is used to fabricate these devices for efficient gating.…

Recent progress in the synthesis of highly stable, eco-friendly, cost-effective transition metal-dichalcogenides (TMDC) quantum dots (QDs) with their broadband absorption spectrum and wavelength selectivity features have led to their…

Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…

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…

This paper presents an electrolytically gated broadband microwave sensor where atomically-thin graphene layers are integrated into coplanar waveguides and coupled with microfluidic channels. The interaction between a solution under test and…

We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, screened hybrid and local density functionals as a function…

Graphene, owing to its zero bandgap electronic structure, is promising as an absorption material for ultra-wideband photodetection applications. However, graphene-absorption based detectors inherently suffer from poor responsivity due to…

The impact of vacancies on spin-resolved electronic properties of quantum dots (QDs) in phosphorene-based junctions, are investigated numerically. Regardless of the crystal orientation, a phosphorene nanoribbon (PNR) containing a…

We theoretically investigate the effects of long-range disorder and electron-electron interactions on the optical properties of hexagonal armchair graphene quantum dots consisting of up to 10806 atoms. The numerical calculations are…