About this Research Topic
Solar energy conversion technologies have long been established, yet high cost and low efficiency limit their broad applications. Their further advancement requires a fundamental understanding of principles that govern the interplay of the competing processes in solar conversion systems. Light-induced electron processes, underlying the function of nanoscale photoactive materials, play a central role in photovoltaics and photocatalysis. The precise relationships between the structure and chemical composition of the photoactive materials and the specific mechanisms of the electron processes remain topics of debate. The advancements in the spectroscopy techniques such as time-resolved photoluminescence (TRPL), time-resolved THz spectroscopy (TRTS), and transient optical and X-ray spectroscopy allows us to unravel the details of the structural and electronic dynamics. These developments have also motivated the progress of quantum mechanics (QM) methods: in principle, all characteristics of materials and phenomena can be described by them. However, direct QM use is impractical for solving problems involving a large number of atoms.
The aim of this Research Topic is to highlight and summarize the latest advancements of both theoretical and experimental understanding of light-induced electron processes taking place in light-to-electricity conversion devices such as dye- or inorganic quantum dot-sensitized solar cells, organic solar cells, perovskite solar cells, photocatalytic water-splitting, and water-oxidation systems, etc.
We invite researchers to contribute Original Research Articles, Reviews, and Mini-Reviews on themes including, but not limited to:
• Bridging length- and time-scales with non-adiabatic and adiabatic force field capable of describing complex chemical, mechanical, and transport processes
• Simulations with near QM accuracy, systematic computation upscaling, or downscaling
• Recent advances on the theoretical insights into the structure-function relationships in photoactive materials for solar energy applications
• Time-resolved and time-transient optical characterizations of ultrafast electron dynamics in photoactive materials for solar energy applications
• Classical and quantum-based, adiabatic, and non-adiabatic, approximations to Schrodinger's equation for large scale light-harvesting systems
• Quantum-mechanical studies (DFT and ab initio) of dye-sensitized solar cells and other types of solar cells, with emphasis on the mechanisms of processes occurring in them
• Recent advances in the experimental and computational modeling of photocatalytic water-splitting/water oxidation and hydrogen-generation systems, with emphasis on their mechanistic aspects
Keywords: Solar Cells, Light-harvesting, light-induced electron processes, nanomaterials, electron transport, quantum mechanics, photo-active materials
Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.