SiC/PtSe2 van der Waals heterostructure: A high-efficiency direct Z-scheme photocatalyst for overall water splitting predicted from first-principles study
{"title":"SiC/PtSe2 van der Waals heterostructure: A high-efficiency direct Z-scheme photocatalyst for overall water splitting predicted from first-principles study","authors":"","doi":"10.1016/j.micrna.2024.207953","DOIUrl":null,"url":null,"abstract":"<div><p>The discovery of effective photocatalytic substances is crucial in reducing energy shortages and ecological contamination. This research involves creating SiC/PtSe<sub>2</sub> van der Waals heterostructure with both SiC and PtSe<sub>2</sub> monolayers, employing first-principles calculations for comprehensive theoretical analysis of their structural stability, electronic characteristics, optical features, Bader charge, and solar-to-hydrogen (STH) efficiency. Findings indicate that the SiC/PtSe<sub>2</sub> heterostructure is a semiconductor with an indirect bandgap of 1.52 eV and a direct Z-scheme charge transfer path, facilitating more efficient segregation of photogenerated electron-hole pairs. The Bader charge indicates that the SiC layer accumulates positive charges and the PtSe<sub>2</sub> layer accumulates negative charges, constituting a built-in electric field pointing from the SiC side to the PtSe<sub>2</sub> side at the interface region, which can impede the complexation of the photogenerated electron-hole pairs. Furthermore, the SiC/PtSe<sub>2</sub> heterostructure exhibits excellent optical absorption properties across both the ultraviolet and visible spectra, coupled with an exceptionally high STH efficiency of 34.7 %, significantly enhancing solar energy utilization. Ultimately, the Gibbs free energy calculations reveal the significant catalytic efficiency of the SiC/PtSe<sub>2</sub> heterostructure for redox reactions. Based on these results, the SiC/PtSe<sub>2</sub> heterostructure is a direct Z-scheme photocatalyst for overall water splitting.</p></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Micro and Nanostructures","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2773012324002024","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
The discovery of effective photocatalytic substances is crucial in reducing energy shortages and ecological contamination. This research involves creating SiC/PtSe2 van der Waals heterostructure with both SiC and PtSe2 monolayers, employing first-principles calculations for comprehensive theoretical analysis of their structural stability, electronic characteristics, optical features, Bader charge, and solar-to-hydrogen (STH) efficiency. Findings indicate that the SiC/PtSe2 heterostructure is a semiconductor with an indirect bandgap of 1.52 eV and a direct Z-scheme charge transfer path, facilitating more efficient segregation of photogenerated electron-hole pairs. The Bader charge indicates that the SiC layer accumulates positive charges and the PtSe2 layer accumulates negative charges, constituting a built-in electric field pointing from the SiC side to the PtSe2 side at the interface region, which can impede the complexation of the photogenerated electron-hole pairs. Furthermore, the SiC/PtSe2 heterostructure exhibits excellent optical absorption properties across both the ultraviolet and visible spectra, coupled with an exceptionally high STH efficiency of 34.7 %, significantly enhancing solar energy utilization. Ultimately, the Gibbs free energy calculations reveal the significant catalytic efficiency of the SiC/PtSe2 heterostructure for redox reactions. Based on these results, the SiC/PtSe2 heterostructure is a direct Z-scheme photocatalyst for overall water splitting.