Numerical Investigation and Response Surface Optimization of the Effective Modulus and Electrical and Thermal Conductivities of the Borophene Nanoplatelet-Reinforced PEDOT:PSS Nanocomposite for Energy Storage Application

Gbolahan Joseph Adekoya; Oluwasegun Chijioke Adekoya; Rotimi Emmanuel Sadiku; Yskandar Hamam; Suprakas Sinha Ray

doi:10.1021/acsomega.2c06716

Numerical Investigation and Response Surface Optimization of the Effective Modulus and Electrical and Thermal Conductivities of the Borophene Nanoplatelet-Reinforced PEDOT:PSS Nanocomposite for Energy Storage Application

ACS Omega. 2022 Dec 13;7(51):48447-48466. doi: 10.1021/acsomega.2c06716. eCollection 2022 Dec 27.

Authors

Gbolahan Joseph Adekoya^{1

2}, Oluwasegun Chijioke Adekoya¹, Rotimi Emmanuel Sadiku¹, Yskandar Hamam^{3

4}, Suprakas Sinha Ray^{2

5}

Affiliations

¹ Institute of NanoEngineering Research (INER) & Department of Chemical, Metallurgical and Materials Engineering, Faculty of Engineering and the Built Environment, Tshwane University of Technology, Pretoria0183, South Africa.
² Centre for Nanostructures and Advanced Materials, DSI-CSIR Nanotechnology Innovation Centre, Council for Scientific and Industrial Research, CSIR, Pretoria0001, South Africa.
³ Department of Electrical Engineering, Faculty of Engineering and the Built Environment, Tshwane University of Technology, Pretoria0183, South Africa.
⁴ École Supérieure d'Ingénieurs en Électrotechnique et Électronique, Cité Descartes, 2 Boulevard Blaise Pascal, Noisy-le-Grand, Paris93160, France.
⁵ Department of Chemical Sciences, University of Johannesburg, Doornforntein2028, Johannesburg, South Africa.

Abstract

Conductive organic nanocomposites have been widely employed to achieve a variety of purposes, particularly for energy storage applications, making it necessary to investigate transport properties such as electron and heat transport qualities based on geometric shapes and component materials. Due to the solid B-B bonds, unique atomic structure, and energy storage potential, borophene has received significant attention due to its reported ultrahigh mechanical modulus and metallic conduction. Herein, we investigated the effect and interaction of content materials (volume fraction) and geometric parameters such as the aspect ratio and orientation of borophene nanoplatelet (BNP) inclusions on the mechanical integrity and transport features (electrical and thermal conductivities) of a poly(3,4-ethylene dioxythiophene):poly(4-styrene sulfonate) (PEDOT:PSS) electrode. The boundary condition is crucial in developing the predictive models for the optimized mechanical and transport properties of the composites. The effective modulus, electrical conductivity, and thermal conductivity of the BNP-reinforced PEDOT:PSS-based nanocomposite are evaluated using the periodic boundary condition, the representative volume element-based finite element homogenization, and statistical analysis response surface techniques. The optimal parameters for the PEDOT:PSS/BNP nanocomposite for energy storage application are predicted based on the desirability function to have a 13.96% volume fraction of BNPs, having an aspect ratio of 0.04 at 45° inclination. The desirability value achieved for the material hinges was 0.78 with a predicted Young's modulus of 6.73 GPa, the electrical conductivity was 633.85 S/cm, and the thermal conductivity was 1.96 W/m K at a generally high predictive performance of <0.03 error. The effective thermal conductivity of the nanocomposite was determined by considering Kapitsa nanoeffects, which exhibit an interfacial thermal resistance of 2.42 × 10^-9 m² K/W. Based on these improved findings, the enhanced PEDOT:PSS/BNP nanocomposite electrode would be a promising material for metal-ion batteries.