Adsorption of EDOT on Graphene: DFT and MC Studies

被引：2

作者：

Adekoya, Gbolahan Joseph ^{[1
,2
]}

Folorunso, Oladipo ^{[3
]}

Adekoya, Oluwasegun Chijioke ^{[1
,2
]}

Hamam, Yskandar ^{[3
,4
]}

Sadiku, Emmanuel Rotimi ^{[1
,2
]}

Ray, Suprakas Sinha ^{[5
,6
]}

机构：

[1] Tshwane Univ Technol, Inst NanoEngn Res INER, Fac Engn & Built Environm, Pretoria, South Africa

[2] Tshwane Univ Technol, Dept Chem Met & Mat Engn, Fac Engn & Built Environm, Pretoria, South Africa

[3] Tshwane Univ Technol, Fac Engn & Built Environm, Dept Elect Engn, Pretoria, South Africa

[4] Ecole Super Ingn Elect & Electrotech, Cite Descartes, 2 Blvd Blaise Pascal, F-93160 Paris, France

[5] CSIR, Council Sci & Ind Res, Ctr Nanostruct & Adv Mat, DSI CSIR Nanotechnol Innovat Ctr, ZA-0001 Pretoria, South Africa

[6] Univ Johannesburg, Dept Chem Sci, ZA-2028 Johannesburg, South Africa

来源：

PROCEEDINGS OF THE 36TH CONFERENCE OF THE POLYMER PROCESSING SOCIETY, PPS36 | 2023年 / 2607卷

基金：

新加坡国家研究基金会;

关键词：

Graphene; Monte Carlo; DFT; EDOT; Polymer Nanocomposite; FILMS;

D O I：

10.1063/5.0136103

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

In this 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 energy site 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 A. 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. [GRAPHICS] .

引用

页数：6

共 19 条

[1] Effect of Borophene and Graphene on the Elastic Modulus of PEDOT:PSS Film-A Finite Element Study [J].