Propriedades eletrônicas de sistemas tipo-grafeno na presença de cadeias de celulose

Abstract

Cellulose Iα and cellulose Iβ was adsorbed in three different monolayer graphene-like systems: graphene, hexagonal boron-nitrite (insulator and semiconductor). Using density functional theory calculations, we analysed the properties of the graphene-like systems in pristine form and the effect promoted by the adsorption of celluloses chains. Their stable interaction allows us to perform calculations about their energies, band struct, density of states, binding energies of adsorbed systems and electoral conductivity. Our study shows up better electrical properties of adsorbed systems when compared to the cellulose’s chains. Revelling a significant electrical conductivity in cellulose Iβ adsorbed in insulator hexagonal boron-nitrite.