Investigation of the electronic structure of the ruthenium dyes used in solar cells by combining hartree-fock theory with the quantum Monte Carlo technique
tarafından
 
Berkman, Irmak Çağlar, author.

Başlık
Investigation of the electronic structure of the ruthenium dyes used in solar cells by combining hartree-fock theory with the quantum Monte Carlo technique

Yazar
Berkman, Irmak Çağlar, author.

Yazar Ek Girişi
Berkman, Irmak Çağlar, author.

Fiziksel Tanımlama
xiii, 86 leaves: color illustraltions.+ 1 computer laser optical disc.

Özet
The 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.

Konu Başlığı
Solar cells.
 
Ruthenium -- Analysis.
 
Hartree-Fock approximation.
 
Anderson model.
 
Monte Carlo method.

Yazar Ek Girişi
Bulut, Nejat

Tüzel Kişi Ek Girişi
İzmir Institute of Technology. Physics.

Tek Biçim Eser Adı
Thesis (Master)--İzmir Institute of Technology: Physics.
 
İzmir Institute of Technology: Physics--Thesis (Master).

Elektronik Erişim
Access to Electronic Versiyon.


LibraryMateryal TürüDemirbaş NumarasıYer NumarasıDurumu/İade Tarihi
IYTE LibraryTezT001416QC176.8.A54 B51 2015Tez Koleksiyonu