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

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.

Automated summary

This study utilized DFT calculations and Material Studio simulation software to investigate the changes in electronic properties of recycled expanded polystyrene (rEPS) after modification with ZnS and ZnO nanoparticles, and to predict the potential photocatalytic properties of the new nanocomposites. XRD analysis provided crystallography data, and it was found that these nanocomposites obtained from waste materials may have potential in photocatalytic applications based on the electronic structure and band gap narrowing.