Prediction of electronic properties of novel ZnS-ZnO-recycled expanded polystyrene nanocomposites by DFT

Rokhsareh Akbarzadeh; Olusola Olaitan Ayeler; Qusai Ibrahim; Peter Apata Olubambi; Patrick Ndungu

doi:10.1016/j.heliyon.2022.e08903

Prediction of electronic properties of novel ZnS-ZnO-recycled expanded polystyrene nanocomposites by DFT

Heliyon. 2022 Feb 4;8(2):e08903. doi: 10.1016/j.heliyon.2022.e08903. eCollection 2022 Feb.

Authors

Rokhsareh Akbarzadeh¹, Olusola Olaitan Ayeler², Qusai Ibrahim³, Peter Apata Olubambi², Patrick Ndungu¹

Affiliations

¹ Energy, Sensors and Multifunctional Nanomaterials Research Group, Department of Chemical Sciences, Faculty of Science, University of Johannesburg, Doornfontein, 2028, South Africa.
² Centre for Nanoengineering and Tribocorrosion (CNT), University of Johannesburg, Johannesburg, 2028, South Africa.
³ School of Engineering and Design, Institute of Technology Sligo, Ash Lane, Sligo, Ireland.

Abstract

DFT calculations using Material Studio (2019) were used to ascertain the changes in electronic properties of recycled expanded polystyrene (rEPS) after modification with nanoparticles of ZnS and ZnO. The nanocomposites were obtained using rEPS and suitable metal salt precursors via a solvothermal method. The XRD analysis was conducted to obtain the crystallography data of the new rEPS-based nanocomposites. Using Material Studio simulation software, the potential photocatalytic properties of the new prepared material was predicted and information on the electronic band structure was extracted. The calculated band gap values for rEPS and ZnS-ZnO-rEPS nanocomposite were 4.217 eV and 2.698 eV, respectively. Furthermore, our results showed that the nanocomposite is a p-type semiconductor. From the electronic structure and the band gap narrowing, these nanocomposites obtained from a waste material may have some potential in photocatalytic applications.

Keywords: Density functional theory; Electronic structure; Recycled expanded polystyrene; ZnO; ZnS.