Silicene is a monolayer of silicon atoms forming a two-dimensional honeycomb lattice, which shares almost every remarkable property with graphene. The low-energy structure of silicene is described by Dirac electrons with relatively large spin-orbit interactions due to its buckled structure. The key observation is that the band structure is controllable by applying electric field to silicene. We...

Investigation of the properties of MnxGa1-xN semiconductor alloy is performed on the basis of LCAO electron band structure of this semiconductor. The authors model this alloy on the basis of Mn substitutions on Ga sites and it is identified that the ternary semiconductor MnxGa1-xN has two tetrahedral binary constituents – GaN and MnN. It is found that the sp 3 hybrid orbital of the N atom attra...

ZnO and ZnO: Mn nanocrystals synthesized via reverse micelle method. The structural properties nanocrystals were investigated by XRD and Transmission electron microscopy (TEM). The XRD results indicate that the synthesized nanocrystals had a pure wurtzite (hexagonal phase) structure. The various optical properties of these nanocrystals such as optical band gap energy, refractive index, dielectr...

Cr3Al shows semiconductor-like behavior, attributed to a combination of antiferromagnetism and chemical ordering. We present a detailed study of chemical ordering in Cr3Al. Using density functional theory within the Korringa Kohn Rostoker (KKR) formalism, we consider five possible Cr3Al structures. The chemically ordered, rhombohedrally distorted X-phase has the lowest energy and should therefo...

The formation of charge neutrality level (CNL) in highly conducting Cadmium oxide (CdO) thin films is demonstarted by the observed variation in the band gap upon annealing and doping. It may be explained by the observation that Tin (Sn) doping breaks the perfect periodicity of CdO cubic crystal structure and creates virtual gap states (ViGS). The level of local CNL resides at the branch point o...

Nanostructures have considerably higher surface areas than their bulk counterparts; thereforesurfaces often play important, sometimes even dominant, roles in the nanostructure properties. Thenanocrystalline and nanotubes have low band gaps and high carrier mobility, thus offeringappealing potential as absorption gas. Interaction between methanol molecules and carbonnanotube is investigated usin...

The optical constants of methylammonium lead halide single crystals CH3NH3PbX3 (X = I, Br, Cl) are interpreted with high level ab initio calculations using the relativistic quasiparticle self-consistent GW approximation (QSGW). Good agreement between the optical constants derived from QSGW and those obtained from spectroscopic ellipsometry enables the assignment of the spectral features to thei...

Water splitting for hydrogen production under sunlight using TiO2 as photo catalyst provides a better route for solar energy and attracts the attention of many researchers. The photo catalytic activity of TiO2 under sunlight irradiation depends on the band gap energy. The transition metal doped TiO2 shows an edge over TiO2 in optical absorbance and photo catalytic activity. Thin film of Cr dope...