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Organic photovoltaics

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Electronic Structure And Charge Transfer Excited States Of Endohedral Fullerene Containing Electron Donor-Acceptor Complexes Utilized In Organic Photovoltaics, Fatemeh Amerikheirabadi Jan 2014

Electronic Structure And Charge Transfer Excited States Of Endohedral Fullerene Containing Electron Donor-Acceptor Complexes Utilized In Organic Photovoltaics, Fatemeh Amerikheirabadi

Open Access Theses & Dissertations

Organic Donor &ndash Acceptor complexes form the main component of the organic photovoltaic devices (OPVs). The open circuit voltage of OPVs is directly related to the charge transfer excited state energies of these complexes. Currently a large number of different molecular complexes are being tested for their efficiency in photovoltaic devices. In this work, density functional theory as implemented in the NRLMOL code is used to investigate the electronic structure and related properties of these donor &ndash acceptor complexes. The charge transfer excitation energies are calculated using the perturbative delta self &ndash consistent field method recently developed in our group ...


Organic Photovoltaics: A Charge Transfer Perspective In The Study Of Donor-Acceptor Systems, Marco Olguin Jan 2013

Organic Photovoltaics: A Charge Transfer Perspective In The Study Of Donor-Acceptor Systems, Marco Olguin

Open Access Theses & Dissertations

The present research involves the study of donor-acceptor (D/A) dyad complexes from a charge transfer energy perspective. The aim is to provide insight and predictive understanding into the charge transfer processes of the molecular-level components in donor-acceptor based organic solar cells using computational methods to describe photochemical processes at the quantum mechanical level within the Density Functional Theory (DFT) approximation. Predictive understanding is anchored in reproducing experimental results, wherein the present work a perturbative excited-state DFT method is described in detail and shown to give Charge Transfer (CT) energies in excellent agreement with benchmark experimental data. With an accurate ...