the research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. these materials are promising for optoelectronic device technology such as solar cells. on the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. the co...

   We have investigated the electronic and optical properties of AlN hexagonal nanosheets under different kinds of strains, using the band structure results obtained through the full potential linearized augmented plane wave method within the density functional theory. The results show that 10% uniaxial strain along the zig-zag direction induces an indirect to direct band-gap transition. Th...

density functional theory (dft) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1h)–one (mpo), as a representative of pyridinone derivatives, at the fullerene (c60) surfaces. optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (cq) have been evaluated to investigate the str...

ZnO is a promising material suitable for variety of novel electronic applications including sensors, transistors, and solar cells. Intrinsic ZnO film has inferiority in terms of electronic properties, which has prompted researches and investigations on doped ZnO films in order to improve its electronic properties. In this work, aluminum (Al) doped ZnO (AZO) with various concentrations and undop...

The physical and chemical properties of supported Au clusters are markedly sensitive to cluster size and morphology. To investigate the origin of the unique properties of nanosized Au clusters, model catalysts consisting of Au clusters of varying sizes have been prepared on single crystal TiO2(110) and ultrathin films of single crystalline TiO2, SiO2, and Al2O3. The morphology, electronic struc...

the high pressure behavior of the structural and electronic properties of kc1 is studied with use of the density functional pseudopotential method within local-density approximation. atzero pressure, the rocksalt phase is found to be lower in energy than cscl structure. however, we predict a phase transition into csci structure at a pressure of about 1.5 gpa. the calculated ground state propert...

In this work, we present firstly a study based on the calculation of the local spin densities of radical cations, which is known as a good measure of reactivity for coupling reactions, to obtain a theoretical basis for the one-step formation of poly(3.6-carbazole) and derivatives. Then we detail a DFT theoretical study of the geometric and electronic properties of oligomers based on carbazole a...

in present work, we have calculated the electronic properties including density of states (dos) and electron density for gan, inn and in wurtzite phase for x=0.5. the study is based on density functional theory (dft) with full potential linearized augmented plane wave method (fp-lapw) by generalized gradient approximation (gga-pbesol) for calculating electronic properties. in this report we con...