Abstracts Book - IMRC 2018

• SA3-P013
CALCULATION OF ELECTRONIC AND MECHANICAL PROPERTIES
OF NEW GERMANIUM CARBIDE NANOSHEETS
Verónica Arroyo Sánchez 1 , Alejandro Bautista Hernandez 2 , Humberto Camacho Garcia 1
1 Benemerita Universidad Autonoma de Puebla, Facultad de Ingenieria Quimica, Mexico.
2
Benemerita Universidad Autonoma de Puebla, Facultad de Ingenieria, Mexico.
GeC nanosheet is wide band gap semiconductor material with attractive
electronic and optoelectronic properties and is a promising candidate for
photovoltaic, tandem junction cells and other optic applications. In this study a
global search for the stable structures of sheets GeC, was performed, with an
evolutionary algorithm (Particle swarm optimization, PSO). We obtained 3 stable
structures and phonon-spectrum calculations confirm their stability.
The structural and electronic properties of sheets of GeC are analyzed based on
the density functional theory (DFT), confirming direct and indirect band gap
semiconductor structures. Also we investigate the mechanical properties of
germanium carbide monolayers in armchair and zigzag configurations.
The new structures present a better band gap than the hexagonal structure of
GeC nanosheet reported previously, In addition two of these new structures
have mechanical properties similar to the hexagonal GeC nanosheets, and the
other structure presents better resistance in the applied stresses in armchair
and zigzag configurations.
Keywords: mechanical properties, GeC nanosheet, density functional theory
Presenting authors email: vero.arsa10@gmail.com