title: Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells.
abstract: In this mini-review, we summarise and critique the emerging field of quantum-based molecular simulation of dye-sensitised solar cells (DSSCs), with particular focus on the deployment of organic-based dyes therein. We assess the underlying methodologies, including developments, pitfalls and challenges, whilst gauging predictive performance vis-à-vis experimental performance. The predictive capabilities of simulation methods with respect to elucidation of underlying methods is considered in the light of progress towards the ultimate goal of predictive in silico design of DSSCs, to complement hand-in-hand experimental approaches in the development of state-of-the-art DSSC devices.
authors: The SFI Strategic Research Cluster in Solar Energy Conversion and Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland.
authors: Saurabh
authors: S
authors: Agrawal
authors: Niall J
authors: NJ
authors: English
authors: K Ravindranathan
authors: KR
authors: Thampi
authors: J M D
authors: JM
authors: MacElroy