Interaction of Hydrogen, Oxygen and BH3 with Graphene-A First Principles Study
K. Iyakutti1
1Department of Physics and Nanotechnology, SRM University, Kattankulathur, Chennai-603 203, India
2Department of Physics, Noorul Islam University, Kumaracoil-629 180, India
3Kongunadu College of Engineering and Technology, Thottiam, Tiruchirappalli-621 215, India
*Corresponding author: E-mail: subamegila@gmail.com
Y. Suba Megila Pearses2
1Department of Physics and Nanotechnology, SRM University, Kattankulathur, Chennai-603 203, India
2Department of Physics, Noorul Islam University, Kumaracoil-629 180, India
3Kongunadu College of Engineering and Technology, Thottiam, Tiruchirappalli-621 215, India
*Corresponding author: E-mail: subamegila@gmail.com
T. Suthan2
1Department of Physics and Nanotechnology, SRM University, Kattankulathur, Chennai-603 203, India
2Department of Physics, Noorul Islam University, Kumaracoil-629 180, India
3Kongunadu College of Engineering and Technology, Thottiam, Tiruchirappalli-621 215, India
*Corresponding author: E-mail: subamegila@gmail.com
V.J. Surya3
1Department of Physics and Nanotechnology, SRM University, Kattankulathur, Chennai-603 203, India
2Department of Physics, Noorul Islam University, Kumaracoil-629 180, India
3Kongunadu College of Engineering and Technology, Thottiam, Tiruchirappalli-621 215, India
*Corresponding author: E-mail: subamegila@gmail.com
Corresponding Author(s) : K. Iyakutti1
Asian Journal of Chemistry,
Vol 25 No Supplementary Issue
Graphene is a zero gap semiconductor. A small or moderate band gap is essential for applications in nanoelectronics. The band gap opening through functionalization is widely reported. The highly planar surface is inert to adsorb chemical species. Moreover the adsorption mechanism depends on the chemical nature of the species. In this study, we have investigated the chemical activity of graphene with hydrogen, oxygen atoms and BH3 molecules using ab initio density functional theory with an aim of achieving band gap opening. The functionalization with H atoms leads to the opening of a wide band gap in graphene whereas in the case of O a small gap opens up. The interaction of BH3 with graphene is weak and there is no change in the band structure of graphene.
Iyakutti1, K., Suba Megila Pearses2, Y., Suthan2, T., & Surya3, V. (2013). Interaction of Hydrogen, Oxygen and BH3 with Graphene-A First Principles Study. Asian Journal of Chemistry, 25(20), 436–438. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/25_Supplementary%20Issue_122
