Density Functional Investigation of Graphene Doped with Amine-Based Organic Molecules

Yeun Hee Hwang, Hyang Sook Chun, Kang Min Ok, Kyung Koo Lee, Kyungwon Kwak

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

To improve the electronic properties of graphene, many doping techniques have been studied. Herein, we investigate the electronic and molecular structure of doped graphene using density functional theory, and we report the effects of amine-based benzene dopants adsorbed on graphene. Density functional theory (DFT) calculations were performed to determine the role of amine-based aromatic compounds in graphene doping. These organic molecules bind to graphene through long-range interactions such as π-π interactions and C-H• • •π hydrogen bonding. We compared the electronic structures of pristine graphene and doped graphene to understand the electronic structure of doped graphene at the molecular level. Also, work functions of doped graphene were obtained from electrostatic potential calculations. A decrease in the work function was observed when the amine-based organic compounds were adsorbed onto graphene. Because these systems are based on physisorption, there was no obvious band structure change at point K at the Fermi level after doping. However, the amine-based organic dopants did change the absolute Fermi energy levels. In this study, we showed that the Fermi levels of the doped graphene were affected by the HOMO energy level of the dopants and by the intermolecular charge transfer between the adsorbed molecules and graphene.

Original languageEnglish
Article number917637
JournalJournal of Nanomaterials
Volume2015
DOIs
Publication statusPublished - 2015 Jan 1
Externally publishedYes

Fingerprint

Graphite
Graphene
Amines
Molecules
Doping (additives)
Fermi level
Electronic structure
Electron energy levels
Density functional theory
Physisorption
Aromatic compounds
Benzene
Organic compounds
Electronic properties
Band structure
Molecular structure
Charge transfer
Electrostatics
Hydrogen bonds

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Density Functional Investigation of Graphene Doped with Amine-Based Organic Molecules. / Hwang, Yeun Hee; Chun, Hyang Sook; Ok, Kang Min; Lee, Kyung Koo; Kwak, Kyungwon.

In: Journal of Nanomaterials, Vol. 2015, 917637, 01.01.2015.

Research output: Contribution to journalArticle

Hwang, Yeun Hee ; Chun, Hyang Sook ; Ok, Kang Min ; Lee, Kyung Koo ; Kwak, Kyungwon. / Density Functional Investigation of Graphene Doped with Amine-Based Organic Molecules. In: Journal of Nanomaterials. 2015 ; Vol. 2015.
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