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https://hdl.handle.net/11147/11203
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DC Field | Value | Language |
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dc.contributor.author | Yayak, Yankı Öncü | - |
dc.contributor.author | Sözen, Yiğit | - |
dc.contributor.author | Tan, Fırat | - |
dc.contributor.author | Güngen, Deniz | - |
dc.contributor.author | Gao, Q. | - |
dc.contributor.author | Kang, J. | - |
dc.contributor.author | Yağmurcukardeş, Mehmet | - |
dc.contributor.author | Şahin, Hasan | - |
dc.date.accessioned | 2021-11-06T09:23:31Z | - |
dc.date.available | 2021-11-06T09:23:31Z | - |
dc.date.issued | 2022 | - |
dc.identifier.issn | 0169-4332 | - |
dc.identifier.uri | http://doi.org/10.1016/j.apsusc.2021.151361 | - |
dc.identifier.uri | https://hdl.handle.net/11147/11203 | - |
dc.description.abstract | By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. © 2021 Elsevier B.V. | en_US |
dc.description.sponsorship | Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from T?rkiye Bilimler Akademisi - Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). The data that support the findings of this study are available from the corresponding author upon request. | en_US |
dc.language.iso | en | en_US |
dc.publisher | Elsevier | en_US |
dc.relation.ispartof | Applied Surface Science | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | 2D materials | en_US |
dc.subject | DFT-based calculations | en_US |
dc.subject | Semiconductors | en_US |
dc.title | First-Principles Investigation of Structural, Raman and Electronic Characteristics of Single Layer Ge3n4 | en_US |
dc.type | Article | en_US |
dc.department | İzmir Institute of Technology. Chemistry | en_US |
dc.department | İzmir Institute of Technology. Photonics | en_US |
dc.identifier.volume | 572 | en_US |
dc.identifier.wos | WOS:000723664000006 | - |
dc.identifier.scopus | 2-s2.0-85116707301 | - |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.identifier.doi | 10.1016/j.apsusc.2021.151361 | - |
dc.identifier.wosquality | Q1 | - |
dc.identifier.scopusquality | Q1 | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.languageiso639-1 | en | - |
item.openairetype | Article | - |
item.grantfulltext | open | - |
item.fulltext | With Fulltext | - |
item.cerifentitytype | Publications | - |
crisitem.author.dept | 01. Izmir Institute of Technology | - |
crisitem.author.dept | 01. Izmir Institute of Technology | - |
crisitem.author.dept | 04.04. Department of Photonics | - |
crisitem.author.dept | 04.04. Department of Photonics | - |
Appears in Collections: | Chemistry / Kimya Photonics / Fotonik Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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File | Size | Format | |
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1-s2.0-S0169433221024132-main.pdf | 2.53 MB | Adobe PDF | View/Open |
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