First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...

The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconducto...

Well-defined crystalline PbSe nanocubes and nanospheres have been synthesized through a simple hydrothermal method by using Pb2+- EDTA and Pb2+- oleylamine complexes at 180°C for different reaction times. Composition and morphology of the samples have been characterized by means of XRD and SEM. Gradual release process of Pb2+ from Pb2+-EDTA and Pb2+-oleylamine complexes can adjust the growth ra...

Highly crystalline and pure lithium metasilicate (Li2SiO3) and lithium disilicate (Li2Si2O5) nanomaterials were synthesized by hydrothermal method and characterized by PXRD technique. The changes in the morphology and particle size of the synthesized nanomaterials with reaction time were investigated using SEM technique. The UV-Vis and photoluminescence spectra of the compounds were studied. Th...

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 pro...

in this work facile sol-gel (pechni) method has been successfully established to synthesize zn4b6o13 nanocrystals which have cubic crystals with lattice parameter: a =7.48 a. the structure and morphology of the obtained material were studied by x-ray diffraction (xrd), infrared spectra (ir), scanning electron microscopy (sem) and photoluminescence analysis. the experimental results show a band ...

graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. in the present investigation we have studied the structural, mechanical, electrical and optical properties of halogenated graphdiyne and graphyne. the optical spectra of pure and halogenated stru...

Highly crystalline and pure lithium metasilicate (Li2SiO3) and lithium disilicate (Li2Si2O5) nanomaterials were synthesized by hydrothermal method and characterized by PXRD technique. The changes in the morphology and particle size of the synthesized nanomaterials with reaction time were investigated using SEM technique. The UV-Vis and photoluminescence spectra of the compounds were studied. Th...

We have studied hydrogen-passivated amorphous carbon nanostructures with semiempirical molecular orbital theory in order to provide an understanding of the factors that affect their electronic properties. Amorphous structures were first constructed using periodic calculations in a melt/quench protocol. Pure periodic amorphous carbon structures and their counterparts doped with nitrogen and/or o...