Guzmán Arellano, Robert M. (2018) *Estructura electrónica del grafeno con adsorbatos de flúor: efectos del orden de fluoración y dopaje electrónico. / Electronic structure of fluorinated graphene: effects of the order of fluorination and electronic doping.* PhD in Physics, Universidad Nacional de Cuyo, Instituto Balseiro.

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## Abstract in Spanish

Se estudio la estructura electrónica del grafeno con adsorbatos de flúor en diferentes concentraciones, usando cálculos de primeros principios y analizando estos con modelos de campo medio o modelos sin interacciones. Este estudio se divide en dos partes. En la primera parte se estudió al canal de grafeno en medio de grafeno totalmente fluorado, con el fin de determinar las similitudes y las diferencias entre los canales de grafeno y las nano cintas de grafeno zigzag, dado que la estructura cristalina de estos es similar. Los resultados muestran que las propiedades del canal de grafeno dependen del grado de fluoración de sus bordes zigzag, siendo semiconductor y antiferromagnético cuando los bordes están fluorados al 100 %, y siendo semiconductor o metálico -según el ancho del canal- y ferromagnético cuando uno de sus bordes está fluorado al 50 %. Sus estados cercanos al nivel de Fermi concentran casi todo su peso en el canal de grafeno, penetrando de forma evanescente las regiones de grafeno totalmente fluorado. Esta estructura electrónica se ajustó con el modelo de Hubbard, mostrando que sus propiedades dependen de sus estados de borde, los cuales son similares a los estados de borde de las cintas de grafeno zigzag o Klein; aunque estos son menos localizados que los de las cintas de grafeno zigzag. En la segunda parte se estudió el enlace y la barrera de difusión del fluor sobre el grafeno, en concentraciones diluidas de fluor para diferentes dopajes electrónicos. El enlace del fluor es covalente en el caso neutro, y este se incrementa con la reducción del dopaje electrónico, lo que incrementa la barrera de difusión del fluor. Por otra parte, en altos dopajes electrónicos, el exceso de carga electrónica se concentra sobre el fluor reduciendo su enlace con el grafeno, llegando este a ser del tipo carga-imagen lo que disminuye su barrera de difusión. Por otra parte, los estados con peso en el fluor se acercan más al nivel de Fermi cuando mayor es el dopaje electrónico, y esto incrementa el acoplamiento espín órbita (SOC) del sistema mucho más que las deformaciones estructurales del grafeno, dado que el SOC del fluor induce un SOC efectivo entre los portadores del grafeno. Los resultados indican que la difusión del fluor puede incrementarse en temperaturas y dopajes electrónicos alcanzables experimentalmente, y que la relajación de espín puede controlarse con el dopaje electrónico, en altas o bajas concentraciones de fluor sobre el grafeno.

## Abstract in English

We studied the electronic structure of graphene with fluorine adatoms. We used first principles calculations and their results were analyzed with mean-eld models (Hartree- Fock) or models that ignores interactions (tight-binding). The study has been divided into two parts. In the rst part we studied a graphene channel patterned on fully fluorinated graphene, in order to determine the similarities and differences between them and graphene nanoribbons, where both have similar crystalline structure. The results show that the graphene channel properties depend on the degree of fluorination at the channel edges, being semiconductor and antiferromagnetic when the edges are fluorinated at 100 %, and being semiconductor or metallic -according to the width of the channel- and ferromagnetic when one of its edges is uorinated at 50 %. The states near the Fermi Level have almost all their weight on the graphene channel and these penetrate evanescently on the fully fluorinated graphene regions. This electronic structure was adjusted with the Hubbard model, showing that its properties depend on its edge states, which are similar to the edge states of zigzag or Klein graphene nanoribbons; although these are less localized than those of graphene zigzag nanoribbons. In the second part, we studied the bond and the diffusion barrier of fluorine adatom on graphene, on diluted concentrations and for different electronic dopings. The graphene- fluorine bond is covalent when the system is neutral, and this bond increases (reduces) with the reduction (increase) of the electronic doping, which increases (reduces) the diffusion barrier of fluorine adatom. Specially, for high electronic doping, charge is concentrated dominantly on the fluorine adatom and the graphene- fluorine bond is of a charge-image type. On other hand, the states with weight at the fluorine adatom are closer to the Fermi level when the electronic doping increases, and this increases the spin-orbit coupling (SOC) of the system much more than the structural deformations of graphene because the SOC of fluorine adatoms induces an effective SOC to the graphene carriers. The results suggest that the diffusion of fluorine adatoms can be increased at available experimental electronic doping at room temperature. In adition, the results suggest that the spin relaxation can be controlled with electronic doping, at high or low concentrations of fluorine adatoms on graphene.

Item Type: | Thesis (PhD in Physics) |
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Keywords: | Diffusion; Difusión; Graphene; Grafeno; [Fluorinated graphene; Grafeno fluorado; Density functional theory; Teoría de la funcional densidad; Wannier functions; Ajuste de wannier; Adsorbates; Adsorbatos; Spin-orbit coupling; Acoplamiento espín-órbita] |

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Subjects: | Physics > Materia condensada |

Divisions: | Gcia. de área de Investigación y aplicaciones no nucleares > Gcia. de Física > Materia condensada > Teoría de sólidos |

ID Code: | 739 |

Deposited By: | Tamara Cárcamo |

Deposited On: | 17 Dec 2018 14:36 |

Last Modified: | 17 Dec 2018 14:36 |

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