Investigation of the electronic structure of the ruthenium dyes used in solar cells by combining hartree-fock theory with the quantum Monte Carlo technique
by
Berkman, Irmak Çağlar, author.
Title
:
Investigation of the electronic structure of the ruthenium dyes used in solar cells by combining hartree-fock theory with the quantum Monte Carlo technique
Author
:
Berkman, Irmak Çağlar, author.
Personal Author
:
Berkman, Irmak Çağlar, author.
Physical Description
:
xiii, 86 leaves: color illustraltions.+ 1 computer laser optical disc.
Abstract
:
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.
Subject Term
:
Solar cells.
Ruthenium -- Analysis.
Hartree-Fock approximation.
Anderson model.
Monte Carlo method.
Added Author
:
Bulut, Nejat
Added Corporate Author
:
İzmir Institute of Technology. Physics.
Added Uniform Title
:
Thesis (Master)--İzmir Institute of Technology: Physics.
İzmir Institute of Technology: Physics--Thesis (Master).
Electronic Access
:
Library | Material Type | Item Barcode | Shelf Number | Status |
---|
IYTE Library | Thesis | T001416 | QC176.8.A54 B51 2015 | Tez Koleksiyonu |
IYTE Library | Supplementary CD-ROM | ROM2519 | QC176.8.A54 B51 2015 EK.1 | Tez Koleksiyonu |