Exploring the electronic properties of N-doped graphene on graphitic and pyridinic models and its interaction with K + ions using the DFTB method

Yuniawan Hidayat, Fitria Rahmawati, Khoirina Dwi Nugrahaningtyas, Abdurro’Uf Althof Abiyyi, Mohamad Zola Erlangga, Nourma Pujiastuti The band structure of graphene, N-graphitic graphene, defect-graphene, and N-pyridinic graphene reveals the band opening features that influence adsorption interactions with K+ ions. The ease with which K+ ions interact on the graphene surface is facilitated by a larger bandgap energy. The bandgap energies of vacantcy-containing graphene and N-pyridine-doped graphene are larger, leading to greater K+ ion interactions. In the pyridine arrangement, the presence of N doping degrades graphene symmetry, changes Fermi levels and increases the bandgap. The greater the bandgap, the stronger the interaction of graphene with K+ ions. The interaction between K+ ions and N-pyridine-doped graphene, however, results in an energy that is too high in this approach.
Source: Australian Journal of Chemistry - Category: Chemistry Authors: Source Type: research