Use of local density approximation within range separated hybrid exchange-correlation functional to investigate Pb doped SnO2

Basit Öğe Kaydı
dc.authoridCELIK, VEYSEL/0000-0001-5020-8422
dc.contributor.authorCelik, Veysel
dc.date.accessioned2024-12-24T19:27:32Z
dc.date.available2024-12-24T19:27:32Z
dc.date.issued2021
dc.departmentSiirt Üniversitesi
dc.description.abstractIn this study, local density approximation (LDA) was used instead of Perdew-Burke-Ernzerhof (PBE) within the standard Heyd-Scuseria-Ernzerhof (HSE) functional. Using a 29% mixing ratio, the electronic and structural properties of SnO2 were calculated in good agreement with the experimental data. Using this method, Pb doped SnO2 was investigated. The 12.5% Pb doping ratio narrows the band gap of SnO2 from 3.60 to 3.02 eV. The main reason for the band gap narrowing is the decrease in the conduction band minimum (CBM). The decrease in CBM is proportional to the Pb doping ratio. Doping with Pb does not cause a significant change in the valence band and the effective mass of electrons and holes. According to these results, doping with Pb can be a useful method to adjust the CBM of SnO2, which is used as an electron transport layer between the electrode and perovskite in perovskite solar cells.
dc.identifier.doi10.1016/j.physb.2021.413236
dc.identifier.issn0921-4526
dc.identifier.issn1873-2135
dc.identifier.scopus2-s2.0-85109444662
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.physb.2021.413236
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6690
dc.identifier.volume619
dc.identifier.wosWOS:000687253200007
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofPhysica B-Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241222
dc.subjectPerovskite solar cell
dc.subjectElectron transport layer
dc.subjectHSE06
dc.subjectLDA
dc.subjectTin dioxide
dc.subjectPb doping
dc.titleUse of local density approximation within range separated hybrid exchange-correlation functional to investigate Pb doped SnO2
dc.typeArticle

Dosyalar

Koleksiyon

WOS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu