Abstract
For three different sizes of graphene nanosheets, we computed the Density of states when these nanosheets are progressively doped with an increasing percentage of S i 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 (pi) electrons. <br />The S i 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 S idoping. 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 S i percentage of doping , but for the pure silicene nanosheets, the mechanical stability decreases more abruptly.
Highlights
In recent years, since the isolation of graphene, doping of graphene has become a very important issue (Novoselov 2005; Wehling; 2008)
We computed the total electronic energy which is linked to the mechanical stability of all our nanosheets
We see that as the total electronic energy is decreasing in absolute value, the mechanical stability is decreasing
Summary
Since the isolation of graphene, doping of graphene has become a very important issue (Novoselov 2005; Wehling; 2008). The equivalent of graphene for silicon, i.e. silicene is on the way of becoming the material for electronics This graphene analogue, i.e. silicene, has been synthesized on ZrB2(0001) thin films (Fleurence, 2012) and on Ag(110) substrate (De Padova, 2010; De Padova, 2011). Our computing model has been used several times and has predicted with a very rapid computing time results that where obtained later by ab initio calculations (Verhaegen 1968; Andre, 1971; Leleyter, 1975; Wang 1987; Mishin 2001; Pike 2014) This method allows one to obtain electronic characteristics of larger materials than ab initio calculations. The density of states of these sheets and of sheets of graphene doped with 20%, 40%, 60%, 80% of S i and of sheets of silicene of the same sizes has been computed. The mechanical stability of these different sheets has been studied
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