Tight Binding Descriptions of Graphene and its Derivatives.
ABSTRACT
Graphene is an effectively two dimensional form of carbon atoms arranged in honeycomb lattice. Due to its lightweight, high electron mobility and other special electronic properties it is considered both an academically interest- ing and industrially promising candidate for various electronics applications.
Many investigations focused on graphene require theoretical simulations to be performed over a large number of unit cells of graphene. For simulation scenarios where ab-initio methods are computationally too costly, researchers often refer to the low-cost but still highly accurate tight-binding (TB) model.
In TB model, the electron interaction is parametrized, either through the derivation of parameters using first principles methods, or by fitting to ex- perimental results. The results of TB simulations depend strongly on this parameterization, therefore it is very important to know the level of accuracy and transferability of these parameters.
In this research project we will simu- late the band structure and density of states of graphene and other derivative of carbon structures such as nanoribbons using a state-of-the-art parameter set; and compare their performance to the results of ab initio calculations. The resulting comparison will serve as a benchmark for future studies on graphene and derivatives.
INTRODUCTION
Carbon is an old but new material. It has been used for centuries going back to antiquity, but yet many new solid forms of carbon have only recently been experimentally obtained in the last few decades.
Most notably, in 2004, Andre Geim and Kanstantin Novoselov used a scotch tape in remarkably simple technique to extract, for the first time, a flake of carbon with a thick- ness of just one atom, i.e graphene, from graphite.
Some other modern crystalline forms of carbon include buckyballs, carbon nanotubes (CNTs) as illustrated in Fig.1.1.
Since the discovery of Geim and Novoselov, several studies focused on the electronic structure of graphene and found that graphene has some superior properties, such as very high electron mobility, that makes it a promising candidate material for the electronic industry of the future.
The supe- rior electronic properties of graphene are mainly attributed to its crystal structure, the 2D honeycomb lattice, and its short-range interactions. Other derivatives of graphene which share these core properties have also been sub- ject to studies, for example 0D fullerenes, or 1D nanotubes or 2D ribbons.
Many of the highly accurate theoretical works on graphene and derivatives use first principles techniques and their findings support the possibility of using graphene based materials in industrial applications such as batteries solar cells catalysis etc.
REFERENCES
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Zongyou Yin, Jixin Zhu, Qiyuan He, Xiehong Cao, Chaoliang Tan, Hongyu Chen, Qingyu Yan, and Hua Graphene-based materials for solar cell applications. Advanced Energy Materials, 4(1):1300574– n/a, 2014. 1300574.
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