TITLE:
Electronic Structure of Gallium Phosphide Nanocrystals Core and (001)-(1 × 1) Oxidized Surface
AUTHORS:
Mudar A. Abdulsattar, Mohammed T. Hussein, Raied K. Jamal, Thekra Kasim
KEYWORDS:
Electronic Structure; GaP Nanocrystals; Oxidized Surface
JOURNAL NAME:
Advances in Materials Physics and Chemistry,
Vol.2 No.4,
December
31,
2012
ABSTRACT: The electronic structure of
III-V zinc blend Gallium Phosphide nanocrystals is investigated using ab-initio density functional theory coupled
with large unit cell for the core and surface parts. Two kinds of cells are
investigated: multiple Bravais and multiple primitive cells. The results show
that both energy gap and valence band width depend on the shape of the
nanocrystal. Results also revealed that most electronic properties converge to
some limit as the size of the large unit cell increases. Furthermore, the
results have shown that the cohesive energy is decreasing with increasing size
of nanocrystals. The core part is more degenerate, with larger energy gap and
smaller valance and conduction bands than the surface.