@inproceedings{e58d41d8a74b497cbb8d3ab38d71c4a1,
title = "DFT and MC investigation of EDOT on honeycomb borophene as potential energy storage material",
abstract = "We present density functional theory (DFT) and Monte Carlo (MC) studies of the adsorption of an organic molecule (3,4-ethylene dioxythiophene (EDOT)) onto a borophene nanosheet. The results obtained show that the absorbate slightly affects the Dirac cones of borophene resulting in a maximum bandgap of 0.94 eV. The presence of the molecule on the substrate induces charge redistribution and structural deformation of the molecule. This was accompanied by strong adsorption energy ranging from -1.18 to -1.38 eV at an average distance of 2.71 {\AA}. Strong dynamics was observed in terms of tilt and spin of the molecule as it is relaxed on the surface of the substrate with tilting angle ranging from 10.47 to 87.01 °. These aggregate features that are exhibited as the EDOT molecule interact with borophene suggest strong chemisorption and excellent electronic property.",
keywords = "Borophene, DFT, Monte Carlo, PEDOT, Polymer Nanocomposite",
author = "Adekoya, {Gbolahan Joseph} and Sadiku, {Emmanuel Rotimi} and Yskandar Hamam and Mwakikunga, {Bonex Wakufwa} 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 = "10.1063/5.0136110",
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",
}