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Title: Theory of the charge recombination reaction rate in dye sensitised solar cells
Author: Maggio, Emanuele
ISNI:       0000 0004 2749 3132
Awarding Body: University of Warwick
Current Institution: University of Warwick
Date of Award: 2013
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In this thesis we present a theoretical approach to the study of the charge recombination reaction in dye sensitised solar cells. An expression for the charge transfer rate at the semiconductor-molecule interface has been derived in chapter 2, within the theoretical framework of the non-adiabatic electron transfer. Computational procedures are presented in chapters 3 and 4 for realistic systems and the comparison with experimental data is reported. In chapter 5 we explore some strategies to impede the charge recombination reaction and we assess the impact of lattice defects on these strategies. In chapters 6 and 7 we present two innovative approaches to minimise the charge recombination rate, based on the partitioning scheme applied in chapter 2. We then suggest alternative designs for the molecular sensitiser and test the rationale of the strategies proposed with calculations of realistic systems at the Density Functional level of theory. A phenomenological model of the electron at the semiconductor-solvent interface is presented in chapter 8 to test one of the assumptions underpinning the theoretical scheme.
Supervisor: Not available Sponsor: Engineering and Physical Sciences Research Council (EPSRC)
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: QC Physics ; QD Chemistry ; TK Electrical engineering. Electronics Nuclear engineering