Structural properties and energetics of GaAs nanowires
Artikel i vetenskaplig tidskrift, 2013

Using the first-principles density functional theory, we have investigated the geometric structure and electronic properties of GaAs nanowires. Compared with bulk GaAs, wurtzite nanowires are found to be more stable over zinc-blende nanowires. A revised cohesive energy is provided based on the influence of different kinds of surface dangling bonds. Our calculation indicates that GaAs nanowires display bistability namely both zinc-blende and wurtzite nanowire will form around 90 A diameters. Furthermore, most GaAs nanowires are found to be semiconducting except for the zinc-blende nanowires. In zinc-blende nanowires it is mainly due to the twofold coordinated atoms associated with the surface state will decrease the band gap. Upon H passivation, these nanowires become semiconducting and the trend of the band gap decreases with the diameter increases.

quantum wires

Wurtzite

Band gap

electronic-structure

generalized gradient approximation

surfaces

Electronic property

Zinc-blende

atoms

optical-properties

Nanowire

GaAs

Författare

P. F. Lu

Beijing University of Posts and Telecommunications (BUPT)

H. W. Cao

Beijing University of Posts and Telecommunications (BUPT)

X. L. Zhang

Beijing University of Posts and Telecommunications (BUPT)

Z. Y. Yu

Beijing University of Posts and Telecommunications (BUPT)

N. N. Cai

Beijing University of Posts and Telecommunications (BUPT)

T. Gao

Sichuan University

Shu Min Wang

Chalmers, Mikroteknologi och nanovetenskap (MC2), Fotonik

Physica E: Low-Dimensional Systems and Nanostructures

1386-9477 (ISSN)

Vol. 52 34-39

Ämneskategorier

Fysik

DOI

10.1016/j.physe.2013.03.025