Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/14128
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dc.contributor.authorHassani, Nasim-
dc.contributor.authorYağmurcukardeş, Mehmet-
dc.contributor.authorPeeters, Francois M.-
dc.contributor.authorNeek-Amal, Mehdi-
dc.date.accessioned2024-01-06T07:21:27Z-
dc.date.available2024-01-06T07:21:27Z-
dc.date.issued2024-
dc.identifier.issn0927-0256-
dc.identifier.issn1879-0801-
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2023.112625-
dc.identifier.urihttps://hdl.handle.net/11147/14128-
dc.description.abstractThe influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries.en_US
dc.description.sponsorshipN. Hassani expresses her gratitude to the Research Council of Razi University for enabling her to conduct this research by providing essential resources and facilities. Part of this work has been funded within the framework of the HSE University Basic Research Program. M. Yagmurcukardes acknowledges financial support from the TUBITAK under the project number 122F140. This work was supported by the Iran National Science Foundation (INSF) .en_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofComputational Materials Scienceen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectChlorinated phosphoreneen_US
dc.subjectMigration pathen_US
dc.subjectPhotonic crystalen_US
dc.subjectQuasi-flat banden_US
dc.subjectChloride-ion batteryen_US
dc.titleChlorinated phosphorene for energy applicationen_US
dc.typeArticleen_US
dc.authorid0000-0002-1416-7990-
dc.institutionauthorYağmurcukardeş, Mehmet-
dc.departmentİzmir Institute of Technology. Physicsen_US
dc.identifier.volume231en_US
dc.identifier.wosWOS:001110003400001en_US
dc.identifier.scopus2-s2.0-85175556382en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1016/j.commatsci.2023.112625-
dc.authorscopusid57200140309-
dc.authorscopusid56862270400-
dc.authorscopusid55203838700-
dc.authorscopusid9132743800-
dc.identifier.wosqualityQ3-
dc.identifier.scopusqualityN/A-
item.languageiso639-1en-
item.fulltextWith Fulltext-
item.grantfulltextembargo_20260101-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.openairetypeArticle-
crisitem.author.dept04.04. Department of Photonics-
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
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