Date of Award
Master of Science
Rajendra R. Zope
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 as the standard time dependent density functional approaches fail to accurately provide them. The model photovoltaics systems analyzed are as follows: Sc3N@C80 &ndash ZnTPP, Y3 N@C80 &ndash ZnTPP and Sc3 N@C80 &ndash ZnPc. In addition, a thorough analysis of the isolated donor and acceptor molecules is also provided. The studied acceptors are chosen from a class of fullerenes named trimetallic nitride endohedral fullerenes. These molecules have shown to possess advantages as acceptors such as long lifetimes of the charge &ndash separated states.
Received from ProQuest
Amerikheirabadi, Fatemeh, "Electronic Structure And Charge Transfer Excited States Of Endohedral Fullerene Containing Electron Donor-Acceptor Complexes Utilized In Organic Photovoltaics" (2014). Open Access Theses & Dissertations. 1197.