In the present investigation methods based on tight-binding approximation (TBA) and density functional theory (DFT) were employed to investigate the electronic properties of carbon black. The influence of organic functional groups (OFGs) such as -OH and -CHO in the basic structural units (BSUs) of carbon black was studied. It was seen that with the substitution of OFGs in the pristine graphene layers the energy gaps decreased. The changes in energy gaps associated with the topological association of OFOs were also investigated. The change of energy gaps associated with the topologioal association among the OFGs ana with the graphene moieties was seen to be marginal.
All Science Journal Classification (ASJC) codes
- General Engineering
- General Physics and Astronomy