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The stability and electronic energy band gap study of elemental doped graphene

Widjaja, H., Jiang, Z-T and Yin, C-Y (2013) The stability and electronic energy band gap study of elemental doped graphene. In: MUPSA Multidisciplinary Conference 2013, 3 October 2013, Murdoch University, Murdoch, W.A p. 75.

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Graphene is a two-dimensional hexagonal lattice made of carbon atoms with remarkable electronic, mechanical, and optical properties. Such material facilitates the development of novel electronic materials. Adding impurities or doping is an effective way to improve the properties of graphene. The investigation thus far has been limited to elemental (atomic or ionic) doped graphene. There have been many studies conducted on elemental doped graphene. However there is no known comprehensive single study that reports on graphene doped with a vast array of elements across the periodic table. The existence of a comprehensive report on elemental doped graphene will greatly aid researchers in making quick predictions of the characteristics of the elemental doped graphene. The two investigated aspects of this doping are the stability and electronic energy band gap (band gap). Stability is the bond strength between dopant and graphene. Band gap is the energy required for the material to conduct electricity. Investigation is carried out by means of computational simulation using the density functional theory framework, which is presently one of the most promising approaches for computation of the electronic structure of matter. The simulation uses small clusters of carbon sheets and covers the first 103 elements in the periodic table of elements. It includes two categories, substitutional and adatom doping. Substitutional doping is substituting an atom in the carbon sheet with another element, while adatom doping is adding element on the carbon sheet surface. Substitutional doping showed the highest stability on elements in group 14 (Carbon, Silicon, Germanium, Tin, and Lead) and the lowest stability on noble gases. Each adatom element showed a position preference on the carbon sheet surface. Band gap trends for each group in the periodic table of elements are also presented in this study.

Item Type: Conference Paper
Murdoch Affiliation(s): School of Engineering and Energy
Publisher: Murdoch University Postgraduate Student Association
Copyright: The Author
Conference Website:
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