Theoretical studies of photochemical processes on plasmonic nanoantennas
Title: Theoretical studies of photochemical processes on plasmonic nanoantennas
SNIC Project: SNIC 2013/1-245
Project Type: SNAC Medium
Principal Investigator: Mikael Käll <>
Affiliation: Chalmers tekniska högskola
Duration: 2013-09-16 – 2014-10-01
Classification: 10304 21001


This project aims to contribute fundamental understandings of photochemical processes occurring on plasmonic nanoantennas using quantum simulations. The research is motivated by a range of existing and foreseen applications in the life sciences, environmental materials science/clean tech and information technology. We anticipate a strong synergy between the theoretical studies and ongoing experimental work. We will first focus on systems of plasmonic antennas defined on semiconductor surfaces and questions relating to the mechanisms and dynamics of nonradiative plasmon damping , in particular decay of particle-plasmons into into excitons and hot electrons. The primary goal of these studies is to provide detailed insights into plasmon-enhanced photocatalytic water splitting, in particular on TiO2. The calculations are based on density functional theory (DFT). However, to accurately describe the electronic structure of the combined metal-semiconductor systems, methods beyond DFT will also be used. To solve electronic excited state problems, time-dependent methods are required. We will primarily use the Octopus package and simulation tools developed in house. We are in urgent need of the applied computer resources in order to carry out this study, which is supported by the Knut and Alice Wallenberg Foundation, the Swedish Foundation for Strategic Research and the Swedish Research Council.