Estrutura eletrônica de folhas de C e BN com empilhamento de Fibonacci

Abstract

In this monograph we study the electronic properties of anexisting theoretical material consisting of shuts of boron nitride type honeycomb, also known by hBN, interspersed with graphene sheets in order to respect a Fibonacci sequence. For the undestanding of quantum phenomenon and the methods used in its resolution, we studied the theories embodied in the treatment of these systems. The density functional theory, LDA approaches and GGA terms of interaction between the electrons, the Kohn-Sham theorems and the Born-Oppenheimer approximation were used for the calculations of electronic structures by means of computer code and the code VASP. The main goal of this work, besides studying physical theories involved, is to analyze the electronic behavior of systems graphenes-hBN stacking by the Fibonacci series.To this end, we constructed 12 different structures. The first six arrangements begin with the first being graphene sheet and follow the series:11, 112, 1123, 11235, 112358 and 11235813. The six other arrangements have as foreground the hBN and follow these same six sequences. For the twelve series bands were calculated using a unit cell based minimal. All bands were analyzed and compared with each other in the bands of graphene and hBN. In this comparison there was an overlap of the band lines according to the number of leaves present in the material and a change of position of the lines to a greater or smaller concentration of hBN plans.