Show simple item record

2021-12-17Zeitschriftenartikel DOI: 10.18452/26141
Electronic Structure of (Organic-)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional
dc.contributor.authorVona, Cecilia
dc.contributor.authorNabok, Dmitrii
dc.contributor.authorDraxl, Claudia
dc.date.accessioned2023-02-27T13:58:55Z
dc.date.available2023-02-27T13:58:55Z
dc.date.issued2021-12-17none
dc.identifier.urihttp://edoc.hu-berlin.de/18452/26802
dc.description.abstractOrganic–inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron–electron interaction and spin-orbit coupling (SOC), their quantitative theoretical description is still a challenge as evidenced by the wide variety of results available in literature. Here, various methodologies for computing their electronic structure are evaluated, also accounting for SOC. More specific, the approach as well as variants of the hybrid functionals PBE0 and HSE are at the center of the investigations. For both functionals, methods to determine the mixing parameter α are explored, and for HSE, the impact of the screening-parameter ω is investigated. An extensive investigation of PbI2, a precursor of many HaPs, leads to the conclusion that hybrid functionals with α tuned by the density-based mixing method are most suitable for obtaining band gaps comparable toeng
dc.language.isoengnone
dc.publisherHumboldt-Universität zu Berlin
dc.rights(CC BY 4.0) Attribution 4.0 Internationalger
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjecthybrid functionalseng
dc.subjectorganic–inorganic metal halide perovskiteseng
dc.subjectone-shot GWeng
dc.subjectspin-orbit couplingeng
dc.subject.ddc530 Physiknone
dc.titleElectronic Structure of (Organic-)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functionalnone
dc.typearticle
dc.identifier.urnurn:nbn:de:kobv:11-110-18452/26802-0
dc.identifier.doihttp://dx.doi.org/10.18452/26141
dc.type.versionpublishedVersionnone
local.edoc.pages11none
local.edoc.type-nameZeitschriftenartikel
local.edoc.container-typeperiodical
local.edoc.container-type-nameZeitschrift
dc.description.versionPeer Reviewednone
dc.identifier.eissn2513-0390
dcterms.bibliographicCitation.doi10.1002/adts.202100496
dcterms.bibliographicCitation.journaltitleAdvanced theory and simulationsnone
dcterms.bibliographicCitation.volume5none
dcterms.bibliographicCitation.issue1none
dcterms.bibliographicCitation.articlenumber2100496none
dcterms.bibliographicCitation.originalpublishernameWiley-VCHnone
dcterms.bibliographicCitation.originalpublisherplaceWeinheimnone
bua.departmentMathematisch-Naturwissenschaftliche Fakultätnone

Show simple item record