4.4 Article

Changes in electronic structure of graphene by adsorption of low melamine coverages

期刊

SURFACE SCIENCE
卷 723, 期 -, 页码 -

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ELSEVIER
DOI: 10.1016/j.susc.2022.122120

关键词

Molecular doping; Charge separation; Organic; Organic interface; Hybrid nanomaterials

资金

  1. CONICET
  2. SeCyT-UNC [33620180100222CB]

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By using Density Functional Theory (DFT) simulations, we have conducted a comprehensive study on the molecular doping of graphene by melamine adsorption. It was found that melamine preferentially adsorbs on Stone-Wales defect, leading to charge separation between melamine and graphene and changing the electronic structure of graphene, making it a potentially interesting material for optoelectronic devices.
Using first-principles simulations at Density Functional Theory (DFT) level, we concluded a comprehensive study of the molecular doping of graphene by melamine adsorption. We characterized the different possible positions achieved by the molecule on a pristine graphene or a Stone-Wales defect (5-7-7-5) were characterized. We also analyzed adsorption energies, deformations experienced by melamine and charge separation involved in the process. The defective graphene sheet turned out to be more flexible than the pristine one, exhibiting greater deformations. Melamine adsorption on Stone-Wales defect is preferred and it can be used as a useful strategy to carry out the molecular doping of graphene. Due to adsorption, a charge separation is generated between melamine and graphene, giving rise to an organic/organic interface with a net interfacial dipole. This change in the electronic structure of graphene favors the dynamics of the excited electronic state, tuning it an interesting material used in optoelectronic devices.

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