The electronic structures and band gaps of silicene (the Si analogue of graphene) adsorbed with halogen elements are studied using the density functional theory based screened exchange local density approximation method. It is found that the band gaps of silicene adsorbed with F, Cl, Br and I have a nonmonotonic change as the periodic number of the halogen elements increases. This is attributed...

Variations in the band structures of C60-polymers are studied, when π-conjugation conditions are changed. We look at band structures in order to discuss a metal-insulator transition, using a semi-empirical model with the Su-SchriefferHeeger type electron-phonon interactions. We find that electronic structures change among direct-gap insulators and the metal, depending on the degree of π-conjuga...

On the basis of a general symmetry analysis, this paper presents an empirical tight-binding (TB) model for the reference Pm-3m perovskite cubic phase of halide perovskites of general formula ABX3. The TB electronic band diagram, with and without spin orbit coupling effect of MAPbI3 has been determined based on state of the art density functional theory results including many body corrections (D...

The structural and electronic properties in common-anion (GaSb) 1 /(InSb) 1 and common-cation (InAs) 1 /(InSb) 1 [111] ordered super-lattices have been determined using the local density total energy full potential linearized augmented plane wave method. The influence of the ordering direction, strain conditions and atomic substitution on the electronic properties of technological and experimen...

The energetic and electronic properties of acetylenic-bond-interconnected hexagonal boron nitride sheets (BNyne), in which the number of rows of BN hexagonal rings (denoted as BN width) between neighboring arrays of acetylenic linkages increases consecutively, have been explored using first-principles calculations. Depending on the spatial position of B/N atoms with respect to the acetylenic li...

A systematic study of several hundred inorganic crystal structures have been performed by means of electronic structure calculations with the goal of finding potential new scintillator materials for synthesis and testing. All X-ray or neutron diffraction measurements of crystals containing one or more of the heavy elements Tl, Hg, Pb or Bi and with all sites in the unit cell fully occupied were...

An ab-initio calculation based on full potential linearised augmented plane wave method of density functional theory (DFT) within the localised density approximation (LDA), generalised gradient approximation (GGA) and modified Becke-Johnson (mBJ) for exchange correlation potential is performed to investigate the structural, phase transition and electronic structure of Zinc Sulfide (ZnS). A comp...

First-principles density functional theory (DFT) simulations were carried out to study the strain dependence on the electronic and optical properties of cadmium selenide (CdSe) nanowires (NWs). The band structures, effective masses of electron and holes, dielectric properties, and other optical properties (such as extinction coefficient, optical reflectivity, and absorption coefficient) were ca...

Strain-dependent structural and electronic properties of MoS2 materials are investigated using first principles calculations. The structural and electronic band structures of the MoS2 with relaxed unit cells are optimized and calculated by the dispersion-corrected density functional theory (DFT-D2). Calculations within the local density approximation (LDA) and GGA using PAW potentials were also...

Electrons carry both charge and spin. The processing of information in conventional electronic devices is based only on the electronic charge. Spin electronics, or spintronics, uses the spin of electrons as another degree of freedom [1]. Materials with zero band gap form the basis for spintronic devices and show superior performance in comparison with non-zero band gap materials [1]. Graphene, ...