Abstract :
Ab initio restricted Hartree-Fock method coupled with the density functional theory method is used to
determine the electronic structure and physical properties of pure Galluim phosphide (GaP) nanocrystal and mixed
Galluim phosphide (GaP) nanocrystal with three atoms Indium (In) have been studied within the framework of
Density functional theory using diamondoid structure, begin Diamantane, Tetramantane, Hexamantane and
Octamantane, depened on simulation electronic structure of GaP nanocrystal. In order to full investigate the
substitution of Ga by in on structural, gap energy, charge distribution, density of states, tetrahedral angle, dihedral
angle, bond length. The results of electronic structure calculations are compared to the same size gallium and
phosphide nanocrystals. The comparison reveals that the energy gap of the two kinds of nanocrystals. With
remarkable dependence on the shape of the molecule or nanocrystal. The result show the energy gap decreases as a
function of the total number of Ga and P atoms in most of the investigated range. Three atoms of Indium (In) to
diamandoids GaP the effect of Indium shows a clear convergence in HOMO and LUMO levels. And effect of Indium
shows in increased energy gap of GaInP diamantine.
Keyword :
Diamondoids, Galluim phosphide (GaP), nanocrystal, density functional theory (DFT).