Graphene and doped graphene: A comparative DFT study

Jyoti Tyagi, Lekha Sharma, Rita Kakkar*

Computational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi, 110007, India

DOI: 10.5185/amlett.2019.2168

Publication Date (Web): Jan 14, 2019



Two different models, ovalene (C32H14) and circumcoronene (C54H18) and their respective doped models (C31XH14, C53XH18 where X = B, Al, N, P, Fe, Ni and Pt) have been considered for DFT calculations at the GGA-PBE/DNP level. The two models are compared on the basis of various calculated structural parameters and electronic properties. Electronic density of states (DOS) spectra are also plotted to see the changes in the electronic properties on increasing the size. No major changes are observed in the structural and electronic properties as one move from the smaller model to the higher one. It is found that doping maintains the planarity of the surface but induces comparatively large changes in the bond lengths around the doped atom, weakening the bonds. 


DFT, graphene, doping, DOS.

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