Electronic Properties of the Graphene Sheet vs. the Boron Nitride: an Investigation by Simulations

  • E. Chigo Anota Cuerpo Académico de Ingeniería en Materiales-Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Ciudad Universitaria 72570, Puebla, Pue, México
  • A. Juárez Rodríguez Colegio de Ingeniería Química,-Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Ciudad Universitaria 72570, Puebla, Pue, México

Abstract

We have investigated the electronic properties of graphene and boron nitride finite sheet in the chirality’s (7,0) through the Density Functional Theory (DFT) taking into account the exchange-correlation term of B3PW91 and B3LYP and STO-3G, and 3-21G basis. In order to evaluate the structural stability we considered the criterion of vibration frequencies. Moreover in this work the dipolar moment and reactivity parameters as chemical potential, hardness chemical, electrofily index and Density of States (DOS) have been performed. From an analysis rigorous of these results indicate that the sheets have semiconductor like behaviour (gap values of 0.8 and 0.6 eV) and considerable high reactivity and polarity.

Published
Dec 21, 2008
How to Cite
CHIGO ANOTA, E.; JUÁREZ RODRÍGUEZ, A.. Electronic Properties of the Graphene Sheet vs. the Boron Nitride: an Investigation by Simulations. Revista Cubana de Física, [S.l.], v. 25, n. 2B, p. 106-110, dec. 2008. ISSN 2224-7939. Available at: <https://revistacubanadefisica.org/index.php/rcf/article/view/RCF_25_2B_106_2008>. Date accessed: 19 aug. 2022.
Section
Original Articles