{"title":"Janus PtSSe: A promising cocatalyst of g-C3N4 for solar water splitting with improved light absorption and efficient carrier separation","authors":"Rongzheng Cai, Ying Xu, Wei Sheng","doi":"10.1016/j.commatsci.2024.113271","DOIUrl":null,"url":null,"abstract":"Stacking diverse two-dimensional (2D) materials to construct heterostructures is considered to be a promising way for designing efficient photocatalyst. In this study, we proposed g-CN/PtSSe heterostructure and examined its potential as photocatalysts by investigating its geometric, electronic, and optical properties through first-principles calculation. The results show that the g-CN/PtSSe presents type-II band arrangement and establishes an internal electric field from g-CN to PtSSe, which facilitates the movement of photogenerated carriers via the Z-scheme path. This interaction effectively suppresses the recombination of charge carriers. The changes of Gibbs free energy in hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) indicate that the g-CN/PtSSe heterostructure can promote spontaneous reactions of photocatalytic water splitting. Notably, the g-CN/PtSSe heterostructures demonstrate a higher light absorption efficiency to their corresponding monolayer structures. These findings demonstrate that g-CN/PtSSe heterostructure has significant potential as a viable photocatalyst for water splitting in the foreseeable future.","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1016/j.commatsci.2024.113271","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Stacking diverse two-dimensional (2D) materials to construct heterostructures is considered to be a promising way for designing efficient photocatalyst. In this study, we proposed g-CN/PtSSe heterostructure and examined its potential as photocatalysts by investigating its geometric, electronic, and optical properties through first-principles calculation. The results show that the g-CN/PtSSe presents type-II band arrangement and establishes an internal electric field from g-CN to PtSSe, which facilitates the movement of photogenerated carriers via the Z-scheme path. This interaction effectively suppresses the recombination of charge carriers. The changes of Gibbs free energy in hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) indicate that the g-CN/PtSSe heterostructure can promote spontaneous reactions of photocatalytic water splitting. Notably, the g-CN/PtSSe heterostructures demonstrate a higher light absorption efficiency to their corresponding monolayer structures. These findings demonstrate that g-CN/PtSSe heterostructure has significant potential as a viable photocatalyst for water splitting in the foreseeable future.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.