Abstracts Book - IMRC 2018

• SF2-P038
FIRST PRINCIPLES STUDY OF THE ANISOTROPY EFFECTS ON THE
ELECTRONIC AND OPTICAL PROPERTIES OF InAs NANOWIRES
Eladio Lopez Lopez 1 , Alejandro Trejo Baños 1 , Marbella Calvino Gallardo 1 , Isabel Iturrios
Santos 2 , Margarita Crisóstomo 2 , Miguel Cruz Irrison 1
1 Instituto Politécnico Nacional - IPN, ESIME Culhuacan, Mexico. 2 Instituto Politécnico Nacional -
IPN, CECYT 8 Narciso Bassols, Mexico.
Recently binary semiconductor nanowires have attracted much attention due to
their enhanced properties compared to their bulk counterparts. Specially InAs
nanowires are of great interest due to their high electron mobility and narrow
band gap for applications in high-frequency electronics and long wavelength
photonics. Although there are some theoretical studies on the properties of InAs
nanowires they seldom study the effect of surface passivation and anisotropy
on their optical properties, which could be crucial for their applications in
optoelectronic devices. In this work, the electronic and optical properties of InAs
nanowires are studied using the first principles density functional theory and
the supercell scheme [1,2], where atoms outside a circumference are removed
in the [001] and [111] directions an otherwise perfect InAs Crystal. The surface
dangling bonds are passivated with H atoms. The results show that the
electronic band gap of the InAs nanowires depend on the ratio between In and
As in the surface, as more As is in the surface the nanowire becomes metallic.
The optical properties are also different between the[111] and [001] nanowires,
since the optical activity of the [111] nanowires begin at lower frequencies
compared to the [001] probably due to their lower quantum confinement. These
results could be important for the application of these nanostructures in
semiconductor devices.
References
1 J. L. Cuevas, F. De Santiago, J. Ramírez, A. Trejo, A. Miranda, L. A. Pérez, and M.
Cruz-Irisson, First principles band gap engineering of [1 1 0] oriented 3C-SiC
nanowires. Computational Materials Science, 142, 268-276 (2018).
2 A. González-Macías, F. Salazar, A. Miranda, A. Trejo-Baños, L. A. Pérez, E.
Carvajal, and M. Cruz-Irisson, Lithium effects on the mechanical and electronic
properties of germanium nanowires. Nanotechnology, 29(15), 154004 (2018).