Progressively doping graphene with Si: from graphene to silicene, a numerical study

Nathalie Olivi-Tran (1)

1 L2C - Laboratoire Charles Coulomb

For three different sizes of graphene nanosheets, we computed the Density of states when these nanosheets are progressively doped with an increasing percentage of Si atoms. The pure graphene nanosheets are semi conducting or not depending on their size. The pure silicene nanosheets are conducting with a conduction due to π electrons. The Si doped graphene nanosheets are also semi conducting or not depending on their size: for small sizes, there are semi conducting and they become conducting for larger sizes and larger percentages of Sidoping. We computed also the total electronic energy which is linked to the mechanical stability of all our nanosheets. This mechanical stability decreases regularly as a function of the Si percentage of doping , but for the pure silicene nanosheets, the mechanical stability decreases more abruptly.

Domaines: Chimie; Physique [physics]

Nathalie Olivi-Tran. Progressively doping graphene with Si: from graphene to silicene, a numerical study. Applied Physics Research, 2015, 7 (6), pp.1. ⟨10.5539/apr.v7n6p1⟩. ⟨hal-01138887v2⟩