Computational studies of quantum dot sensitized solar cells

This thesis presents a computational study of quantum dot (QD) sensitized solar cells. First part deals with the non-equilibrium many-body theory or non-equilibrium Green's function (NEGF) theory. In this approach I study electron dynamics in the quantum-dot sensitized solar cell subjected to time-dependent fields. NEGF theory, because it does not impose any conditions on a perturbation, is the fundamental one to describe ultrafast processes in small, strongly correlated systems and/or in strong fields. In this research I do not only perform analytical derivation, but also design and implement spectral numerical solution for the resulting complex system of partial integrodifferential equations. This numerical solution yielded an order of magnitude speedup over the methods used previously in the field.;The forth chapter of this thesis deals with calculation of optical properties and the ground state configuration of Zn2SnO4 (ZTO). ZTO is used by experimentalists in UW to grow nanorods which are then sensitized by QDs. ZTO is a challenging material for computational analysis because of its inverse spinel structure; thus it has an immense number of configurations matching the X-ray diffraction experiments. I've applied a cluster expansion method and have found the ground state configuration and phase diagram for ZTO. Calculations of optical properties of ground state bulk ZTO were done with a recently developed DFT functional. The optical band gap obtained in these calculations matched the experimental value.;The last chapter describes development of the general simulator for interdigitated array electrodes. The application of this simulation together with the experiments may lead to understanding of reaction parameters and mechanisms important for development of electrochemical solar cells.