Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/4552
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dc.contributor.advisorBulut, Nejaten_US
dc.contributor.authorBerkman, Irmak Çağlar-
dc.date.accessioned2016-04-26T10:52:16Z
dc.date.available2016-04-26T10:52:16Z
dc.date.issued2015-12
dc.identifier.citationBerkman, I. Ç. (2015). Investigation of the electronic structure of the ruthenium dyes used in solar cells by combining Hartree-Fock Theory with the Quantum Monte Carlo technique. Unpublished master's thesis, İzmir Institute of Technology, İzmir, Turkeyen_US
dc.identifier.urihttp://hdl.handle.net/11147/4552
dc.descriptionThesis (Master)--Izmir Institute of Technology, Physics, Izmir, 2015en_US
dc.descriptionIncludes bibliographical references (leaves: 58-61)en_US
dc.descriptionText in English; Abstract: Turkish and Englishen_US
dc.descriptionxiii, 86 leavesen_US
dc.description.abstractThe Haldane-Anderson model is constructed to describe the electronic properties of a system where a transition-metal impurity atom is added into a semiconductor host material. The electric and magnetic properties of the ruthenium-based dyes are investigated by using Haldane-Anderson model in this study. Because ruthenium-based dyes are semiconductor and ruthenium atom is a transition metal and its 4d orbitals are considered as impurities for dye molecules. Density Functional Theory (DFT) and Hartree-Fock Theory (HF) was used to obtain the Haldane-Anderson model parameters of the ruthenium-based dyes. Multi-orbital Hirsch-Fye Quantum Monte Carlo (HFQMC) algorithm was used to investigate effect of onsite Coulomb interactions of impurity 4d orbitals. Firstly, the Anderson model parameters are calculated by using Hartree-Fock and Density Functional Theory. After that, the occupation numbers of 4d orbitals and the all orbital occupancies of the dye molecules are obtained by using the Hirsch-Fye Quantum Monte Carlo algorithm and the magnetization of 4d orbitals are calculated. Finally, physical meaning of our results are discussed.en_US
dc.description.abstractYarı-iletken ev sahibi malzemenin içine geçiş metali safsızlık atomu eklenerek oluşturulan bir sistemin elektronik özelliklerini incelemek için Haldane-Anderson modeli oluşturulmuştur. Bu çalışmada ruthenium-temelli boyaların elektronik ve manyetik özellikleri Haldane-Anderson modeli kullanılarak incelenmiştir. Çünkü, ruthenium-temelli boyalar yarı iletkendir ve ruthenium atomu bir geçiş metalidir ayrıca ruthenium atomunun 4d orbitalleri boya molekülü için safsızlık olarak kabul edilmiştir. Ruthenium-temelli boyaların Haldane-Anderson modeli parameterelerini elde etmek için Yoğunluk Fonksiyoneli Kuramı ve Hartree-Fock Kuramı kullanılmıştır. 4d orbitallerindeki Coulomb etkiles¸- melerinin sistemin elektronik özelliklerine etkisini incelemek için multi-orbital Hirsch- Fye Quantum Monte Carlo algoritması kullanılmıştır. İlk olarak, Hartree-Fock ve Yoğunluk Fonksiyoneli Kuramları kullanılarak Anderson modeli parametreleri hesaplanmıs¸tır. Bundan sonra, Hirsch-Fye Kuantum Monte Carlo algoritması kullanılarak 4d orbitallerinin doluluk oranları, bütün sistemin doluluk oranları ve 4d orbitallerinin manyetizasyonları elde edilmiştir. Son olarak sonuçlarımızın fiziksel anlamları tartışılmıştır.en_US
dc.language.isoenen_US
dc.publisherIzmir Institute of Technologyen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectHartree-Fock approximationen_US
dc.subjectMonte Carlo methoden_US
dc.subjectAnderson modelen_US
dc.subjectSolar cellsen_US
dc.subjectRutheniumen_US
dc.titleInvestigation of the electronic structure of the ruthenium dyes used in solar cells by combining Hartree-Fock Theory with the Quantum Monte Carlo techniqueen_US
dc.title.alternativeGüneş pillerinde kullanılan ruthenium boyaların elektronik yapısının Hartree-Fock Kuramı ile Kuantum Monte Carlo tekniğinin birleştirilerek incelenmesien_US
dc.typeMaster Thesisen_US
dc.institutionauthorBerkman, Irmak Çağlar-
dc.departmentIzmir Institute of Technology. Physicsen_US
dc.relation.publicationcategoryTezen_US
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypeMaster Thesis-
item.grantfulltextopen-
item.fulltextWith Fulltext-
item.cerifentitytypePublications-
item.languageiso639-1en-
Appears in Collections:Master Degree / Yüksek Lisans Tezleri
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