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InGaN is an ideal alloy system for optoelectronic devices due its tunable band gap. Yet high-quality InGaN requires high In concentration, which is a challenging issue that limits its use in green-light LEDs and other devices. In this…
The contact of water with semiconductors typically changes its surface electronic structure by oxidation or corrosion processes. A detailed knowledge - or even control of - the surface structure is highly desirable, as it impacts the…
In this Letter we theoretically study the possibility of total power absorption of light in a planar grid modelled as an effective sheet with zero optical thickness. The key prerequisite of this effect is the simultaneous presence of both…
Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated…
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…
In this work we show, by means of a density functional theory formalism, that the simple physical contact between hydrogen terminated boron nitride surfaces gives rise to a metallic interface with free carries of opposite sign at each…
Unique structural and optical properties of atomically thin two-dimensional semiconducting transition metal dichalcogenides enable in principle their efficient coupling to photonic cavities with optical modes volumes close to or below the…
Determining the electronic properties of nanoscopic, low-dimensional materials free of external influences is key to discovery and understanding of new physical phenomena. An example is the suspension of graphene, which has allowed access…
The ability to tune the optical response of a material via electrostatic gating is crucial for optoelectronic applications, such as electro-optic modulators, saturable absorbers, optical limiters, photodetectors and transparent electrodes.…
By means of first-principles calculations within the density functional theory, we study the structural and optical properties of codoped ZnO nanowires and compare them with those of the bulk and film. It is disclosed that the low…
Epsilon-near-zero (ENZ) materials, defined by $ | Re({\epsilon}) | < 1$, enable unique light propagation characteristics, including confinement within sub-wavelength regions. To reduce losses in this regime, materials with both near-zero…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
The band structures and optical properties of AAB-stacked trilayer graphenes (AAB-TLG) are calculated by the tight-binding model and gradient approximation. Three pairs of the energy bands exhibit very different energy dispersions at low…
Microscopic pyramidal pits in a reflective surface, a geometry similar to a retroreflector, are frequently used to enhance signal strength. The enhancement effect is generally attributed to surface plasmons, however, the sub-wavelength to…
A comprehensive first-principles study of the energetics, electronic and magnetic properties of Co-doped GaN(0001) thin films are presented and the effect of surface structure on the magnetic coupling between Co atoms is demonstrated. It is…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
Owing to its peculiar energy dispersion, the quantum capacitance property of graphene can be exploited in a two-dimensional layered capacitor configuration. Using graphene and boron nitride respectively as the electrodes and the insulating…
The electronic properties of graphene may be changed from semimetallic to semiconducting by introducing perforations (antidots) in a periodic pattern. The properties of such graphene antidot lattices (GALs) have previously been studied…
Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter…
We present the intrinsic optical properties over a broad spectral range of TiN thin films deposited on a Si/SiO$_2$ substrate. We analyze the measured reflectivity spectra of the film-substrate multilayer structure within a well-establish…