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Investigation of the Electronic Structure of the Ruthenium Dyes Used in Solar Cells by Combining Hartree-Fock Theory With the Quantum Monte Carlo Technique
(Izmir Institute of Technology, 2015) Berkman, Irmak Çağlar; Bulut, Nejat
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.

Master Degree / Yüksek Lisans Tezleri