@inproceedings{b6b70083efb243bd941ebc93f385fa0a,
title = "Adsorption of EDOT on graphene: DFT and MC studies",
abstract = "Inthis paper, we studied the adsorption behaviour of a 3,4-ethylene dioxythiophene (EDOT) molecule on a graphene sheet. Monte Carlo (MC) calculation was performed to determine the lowest energysite of the adsorbate on the graphene substrate. The results obtained showed that there is a strong interaction with binding energies ranging from -11.56 to -14.89 Kcal/mol (-0.50 to -0.65 eV) for all configurations obtained. The average adsorption distance of the isolated EDOT molecule on the surface of the graphene sheet is 2.60 {\AA}. The electronic properties of these organic-inorganic systems were further investigated using density functional theory (DFT) calculations. The resulting charge density difference of the nanocomposite reveals possible charge transfer which suggests chemisorption and the bandgap of 0.001 to 0.004 eV obtained indicates excellent electrical conductivity. In sum, this study shows that EDOT-graphene systems can be employed for electronic applications specifically for energy storage.",
keywords = "DFT, EDOT, Graphene, Monte Carlo, Polymer Nanocomposite",
author = "Adekoya, {Gbolahan Joseph} and Oladipo Folorunso and Adekoya, {Oluwasegun Chijioke} and Yskandar Hamam and Sadiku, {Emmanuel Rotimi} and Ray, {Suprakas Sinha}",
note = "Publisher Copyright: {\textcopyright} 2023 Author(s).; 36th International Conference of the Polymer Processing Society, PPS 2021 ; Conference date: 26-09-2021 Through 29-09-2021",
year = "2023",
month = may,
day = "23",
doi = "10.1063/5.0136103",
language = "English",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics Inc.",
editor = "Abdellah Ajji and Frej Mighri and Naguib, {Hani E.}",
booktitle = "Proceedings of the 36th International Conference of the Polymer Processing Society, PPS 2021",
}