Abstracts Book - IMRC 2018

• SA3-O011
ELECTRONIC AND MECHANICAL PROPERTIES OF THE TWO-
DIMENSIONAL Zn-PORPHYRIN MONOLAYER: A FIRST-PRINCIPLES
STUDY OF SIZE EFFECTS
Miguel Eduardo Cifuentes Quintal 1 , Mariel Contreras Padilla 1 , Romeo de Coss 1
1 CINVESTAV-Mérida, Física Aplicada, Mexico.
Among the several post-graphene two-dimensional materials which exhibit
novel and exotic properties, the metal-organic monolayers are of particular
interest due to its potential applications in areas such as surface catalysis,
optical devices, or molecular magnets. In this line, the synthesis and
characterization of the thermal and chemical stability for completely fused Znporphyrin
plane nanostructures have been reported, whereas theoretical
studies predict a metallic character for the 2D monolayer. However, the effects
of size and mechanical strain have been less studied. In this work, we present a
DFT-based study of the mechanical and electronic properties of the twodimensional
Zn-porphyrin monolayer, and their evolution up to the onedimensional
limit. Our calculations are based on the lineal combination of
atomic orbitals and pseudopotential approach, and the GGA-PBE approximation
for the exchange-correlation functional. In order to analyze the one-dimensional
limit, we consider nanoribbons of different wide. The mechanical properties of
the nanonoribbons and the monolayer were computed by the finite differences
approach. We found a transition in the electronic structure as a function of the
width from a semimetal in the smallest nanoribbon, to a metal in the monolayer
limit. We analyze the mechanical properties in terms of the Young Modulus,
Poissons ratio, and ideal strength of the monolayers and the nanoribbons.
Finally, we discuss the possibility to employ the strain engineering to induce a
band-gap in the electronic structure of the smallest nanoribbon.
Acknowledgment:
This work was supported by Conacyt-Mexico under Grand No. 288344.
Keywords: Zn-Porphyrin monolayer, Zn-Porphyrin nanoribon, Strain engineering
Presenting authors email: miguel.cifuentes@cinvestav.mx