Theoretical studies of photochemical processes on plasmonic nanoantennas
Abstract
This project aims to contribute fundamental understandings of photovoltaic and photocatalytic processes occurring on plasmonic nanoantennas using quantum simulations. The research is motivated by a range of existing and foreseen applications in the life science, environmental materials science/clean tech and information technology. We anticipate a strong synergy between the theoretical studies and ongoing experimental work. We apply for a medium scale resources to carry out the computational part of this research.
In the previous studies, we carried out simulations on the Schottky barrier formations at the Au and TiO2 interfaces. The building of interfacial dipole by defect is the reason for Schottky barrier reduction and band binding in semiconductors. Defects tend to segragate at the interfacial layer and high density of defect at interface will transfer the contact in to Ohmic type. This explains the high sensitivity of contact fabrication methods in experiments. To study the space damping of the interface states and defect effect, large unit cells are required. Efficient description of the defect state demands higher level simulation methods than standard DFT.
In the following period, we plan to develop models and methods to study the charge transfer processes at the interface based on the knowledge from previous simulations. We are also interested in the role of nanoantennas assisted plasmon in photovoltaic and photocatalytic processes which is proved to highly enhance the efficiencies. TDDFT simulations are carried out to simulate the plasmon damping and charge transfer at he Au/TiO2 contacts.
We are in urgent need of the continued support for the 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.
