Please use this identifier to cite or link to this item:
https://hdl.handle.net/20.500.11851/7746
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Naseri, M. | - |
dc.contributor.author | Bafekry, A. | - |
dc.contributor.author | Faraji, M. | - |
dc.contributor.author | Hoat, D. M. | - |
dc.contributor.author | Fadlallah, Mohamed M. | - |
dc.contributor.author | Ghergherehchi, M. | - |
dc.contributor.author | Gogova, D. | - |
dc.date.accessioned | 2021-09-11T15:59:24Z | - |
dc.date.available | 2021-09-11T15:59:24Z | - |
dc.date.issued | 2021 | en_US |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.issn | 1463-9084 | - |
dc.identifier.uri | https://doi.org/10.1039/d1cp00317h | - |
dc.identifier.uri | https://hdl.handle.net/20.500.11851/7746 | - |
dc.description.abstract | Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting. | en_US |
dc.description.sponsorship | National Research Foundation of Korea (NRF) - Korean government (MSIT) [NRF-2015M2B2A4033123] | en_US |
dc.description.sponsorship | This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2015M2B2A4033123). | en_US |
dc.language.iso | en | en_US |
dc.publisher | Royal Soc Chemistry | en_US |
dc.relation.ispartof | Physical Chemistry Chemical Physics | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | [No Keywords] | en_US |
dc.title | Two-Dimensional Buckled Tetragonal Cadmium Chalcogenides Including Cds, Cdse, and Cdte Monolayers as Photo-Catalysts for Water Splitting | en_US |
dc.type | Article | en_US |
dc.department | Faculties, Faculty of Engineering, Department of Material Science and Nanotechnology Engineering | en_US |
dc.department | Fakülteler, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü | tr_TR |
dc.identifier.volume | 23 | en_US |
dc.identifier.issue | 21 | en_US |
dc.identifier.startpage | 12226 | en_US |
dc.identifier.endpage | 12232 | en_US |
dc.authorid | 0000-0002-9297-7382 | - |
dc.identifier.wos | WOS:000651904600001 | en_US |
dc.identifier.scopus | 2-s2.0-85107566074 | en_US |
dc.institutionauthor | Faraji, Mehrdad | - |
dc.identifier.pmid | 34009225 | en_US |
dc.identifier.doi | 10.1039/d1cp00317h | - |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.identifier.scopusquality | Q1 | - |
item.openairetype | Article | - |
item.languageiso639-1 | en | - |
item.grantfulltext | none | - |
item.fulltext | No Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
Appears in Collections: | Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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