the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...

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 ...

 The two-dimensional structure of graphene, consisting of an isotropic hexagonal lattice of carbon atoms, shows fascinating electronic properties, such as a gapless energy band and Dirac fermion behavior of electrons at fermi surface. Anisotropy can be induced in this structure by electrochemical pressure. In this article, by using tight-binding method, we review anisotropy effects in the elect...

to investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes b16n16 was optimized with hybrid density functional theory (b3lyp) using the epr-ii basis set, then cu, cu+, cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...

To investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes B16N16 was optimized with hybrid density functional theory (B3LYP) using the EPR-II basis set, then Cu, Cu+, Cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...

In this paper, we have studied the strain, band-edge, and energy levels of cubic InGaAs quantum dots (QDs) surrounded by GaAs. It is shown that overall strain value is larger in InGaAs-GaAs interfaces, as well as in smaller QDs. Also, it is proved that conduction and valence band-edges and electron-hole levels are size dependent; larger QD sizes appeared to result in the lower recombination...