DFT and MC Investigation of EDOT on Honeycomb Borophene as Potential Energy Storage Material

被引：1
|
作者：
Adekoya, Gbolahan Joseph [1 ,2 ]
Sadiku, Emmanuel Rotimi [1 ,2 ]
Hamam, Yskandar [3 ,4 ]
Mwakikunga, Bonex Wakufwa [5 ]
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, Fac Engn & Built Environm, Dept Chem Met & Mat Engn, Pretoria, South Africa
[3] Tshwane Univ Technol, Fac Engn & Built Environm, Dept Elect Engn, Pretoria, South Africa
[4] Ecole Super Ingn Elect & Elect, 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：
Borophene; Monte Carlo; DFT; PEDOT; Polymer Nanocomposite;
D O I：
10.1063/5.0136110
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
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 A. 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.
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页数：5
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