Exploring the potential use of Ca[LiAl3N4]:Eu2 as phosphor-LED material: Ab-initio calculations

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dc.contributor.authorGhazanfar, Mahpara
dc.contributor.authorAzam, Sikander
dc.contributor.authorNasir, Muhamma Farooq
dc.contributor.authorKhan, Saleem Ayaz
dc.contributor.authorUsama, Hafiz
dc.contributor.authorIrfan, Muhammad
dc.contributor.authorMuhammad, Shabbir
dc.contributor.authorAl-Sehemi, Abdullah G.
dc.contributor.authorNaqib, S. H.
dc.contributor.authorKhenata, Rabah
dc.contributor.authorGoumri-Said, Souraya
dc.contributor.authorWang, X. T.
dc.date.accessioned2021-10-25T10:00:23Z
dc.date.available2021-10-25T10:00:23Z
dc.date.issued2020
dc.description.abstract-translatedMany materials have emerged recently to replace the non rare-earth red phosphors in aim to achieve high efficiency in converting blue light into white light and replace the old incandescent light bulbs by new light-emitting diodes (LEDs). Nitridolithoaluminate, Ca[LiAl3N4]:Eu2+ has shown to be a narrow band red-emitting phosphor compound with possibility to be used as a high-power phosphor-converted LEDs (pc-LEDs). In this study we were interested in fundamental understanding of the origin of pc-LED activity by a comparative calculation of the optoelectronic properties of Ca[LiAl3N4] and Ca[LiAl3N4]:Eu2+ compounds. We applied the state of art of density functional theory (DFT) to calculate the band gap values. For the parent compound (Ca [LiAl3N4]), we used the modified Becke-Johnson (mBJ) potential with the generalized gradient approximation (GGA). For the doped compound (Ca[LiAl3N4]:Eu2+), we have considered the strong correlation of Eu-f orbitals with GGA + U approach. Throughout the work, we compared the electronic structures and the optical responses for both compounds. Doping with europium leads to a band gap reduction of the parent compound and a strong absorption in higher energy regions (blue to green), which confirm the potential use of doped Nitridolithoaluminate for pc-LEDs.en
dc.format8 s.cs
dc.format.mimetypeapplication/pdf
dc.identifier.citationGHAZANFAR, M. AZAM, S. NASIR, MF. KHAN, SA. USAMA, H. IRFAN, M. MUHAMMAD, S. AL-SEHEMI, AG. NAQIB, SH. KHENATA, R. GOUMRI-SAID, S. WANG, XT. Exploring the potential use of Ca[LiAl3N4]:Eu2 as phosphor-LED material: Ab-initio calculations. Materials Today Communications, 2020, roč. 25, č. DEC 2020, s. nestránkováno. ISSN: 2352-4928cs
dc.identifier.document-number600997500010
dc.identifier.doi10.1016/j.mtcomm.2020.101302
dc.identifier.issn2352-4928
dc.identifier.obd43933268
dc.identifier.uri2-s2.0-85086805814
dc.identifier.urihttp://hdl.handle.net/11025/45516
dc.language.isoenen
dc.project.IDEF15_003/0000358/Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitamics
dc.publisherElsevieren
dc.relation.ispartofseriesMaterials Today Communicationsen
dc.rightsPlný text je přístupný v rámci univerzity přihlášeným uživatelům.cs
dc.rights© Elsevieren
dc.rights.accessrestrictedAccessen
dc.subject.translatedNitridolithoaluminateen
dc.subject.translatedpc-LEDsen
dc.subject.translatedElectronic transitionen
dc.subject.translatedOptical propertiesen
dc.subject.translatedDensity functional theoryen
dc.titleExploring the potential use of Ca[LiAl3N4]:Eu2 as phosphor-LED material: Ab-initio calculationsen
dc.typečlánekcs
dc.typearticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen

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