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
A * , Fitria Rahmawati A , Khoirina Dwi Nugrahaningtyas A , Abdurro’Uf Althof Abiyyi A , Mohamad Zola Erlangga A and Nourma Pujiastuti A
+ Author Affiliations
- Author Affiliations
A Chemistry Department, Mathematics and Natural Sciences, Sebelas Maret University, Jl. Ir Sutami 36a Surakarta, Central Java, Indonesia.
Australian Journal of Chemistry 75(5) 325-330 https://doi.org/10.1071/CH21264
Submitted: 10 October 2021 Accepted: 24 March 2022 Published: 20 May 2022
© 2022 The Author(s) (or their employer(s)). Published by CSIRO Publishing.
Abstract
The electrical properties of graphene doped with graphite and N-pyridine and their interaction with K+ ions have been studied using the density-functional based tight-binding (DFTB) method. Pure graphene and graphene with a single vacancy are used as comparisons. A 4 × 4 × 1 unit cell was used as the base, while an enlarged supercell consisting of primitive unit cells repeated to 40 × 40 × 1 was used for sampling. The structure and the Fermi Level of the optimized graphene agreed with the experimental data. The presence of N as a dopant in a graphitic configuration shifted the Fermi level to higher levels, while N in a pyridinic configuration shifted it to lower. Both showed an increase in the intensity of electronic activity. The presence of the dopant N resulted in the widening of the bandgap in graphene. The electrical characteristics of the examined graphenes influence the strength of the interaction with K+ ions.
Keywords: Bandgap, DFTB, DOS, Fermi, graphitic, N-doped graphene, potassium ion, prydinic‐graphene.
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