Abstracts Book - IMRC 2018

• SA3-P003
ELECTRONIC PROPERTIES OF CARBON-DOPED BORON NITRIDE
NANORIBBONS
Jose Luis Rivera Rojas 1 , Francisco Villanueva Mejia 2 , Pedro Navarro Santos 2
1 Universidad Michoacana de San Nicolás de Hidalgo, Facultad de Ingeniería Quimica, Mexico.
2
Universidad Michoacana de San Nicolás de Hidalgo, Instituto de Investigaciones Químico-
Biológicas, Mexico.
In this work, the electronic properties and reactivity of C-doped boron nitride
nanoribbons (BNNRs) at different doping concentration were studied in the
framework of the Density Functional Theory. We have found that the main route
to stabilize energetically the C-doped BNNRs is by the substitution of boron
atoms near the ribbon edges. The gradual increase of doping concentration
regulates the electronic structure of the nanoribbons, exhibiting behaviors
semiconducting to half-metallic. The doping effect on the electronic properties
depends on what sublattice the doping C atoms are located, for instance,
negative electronic doping (occupations of electronic states) is found when we
replaced B atoms meanwhile positive electronic doping (inoccupation of
electronic states) is found when we replaced N atoms on the pristine BNNRs.
Independently of the C-doping concentration on the BNNRs, the solutions of the
Kohn Sham equations suggest that the most stable solution is the magnetic one.
Indeed, the selective doping gives rise to the so-called half metallicity when C
atoms substitute the closest B neighbors of an N atom.
Keywords: boron nitride, nanoribbon, carbon
Presenting authors email: jlrivera@umich.mx