Time dependent phenomena of advanced functional materials
Title: Time dependent phenomena of advanced functional materials
SNIC Project: SNIC 2019/32-21
Project Type: SNIC Small Storage
Principal Investigator: Biplab Sanyal <biplab.sanyal@physics.uu.se>
Affiliation: Uppsala universitet
Duration: 2020-01-01 – 2021-01-01
Classification: 10304
Homepage: https://katalog.uu.se/profile/?id=N1-83


In recent times, there has been a tremendous interest in the research community in developing suitable routes for realizing green energy sources for the need of human mankind in near future. As most of the existing energy sources have the inevitable consequences of environmental hazards, the urgent need of environmental-friendly energy sources is obvious. There has been a tremendous effort in the research on finding suitable materials for green energy. However, the mechanisms of transfer of electrons and holes in the reactions involved in the processes of energy production are very complex and yet to be understood properly. The vast abundance of sunlight gives us the opportunity to convert solar energy to electricity and chemical energy through hydrogen production by water splitting, photocatalysis and photosynthesis. In all these areas, ultrafast charge transfer process plays an important role. Though the experimental field has progressed quite significantly in the last decade in studying charge transfer dynamics by femtosecond pump probe techniques coupled with core-hole clock method in the realm of x-ray spectroscopy, femtosecond transient absorption spectroscopy, time dependent fluorescence spectroscopy etc., the theoretical understanding of the ultrafast charge transfer processes via quantum mechanics is still inadequate. The complexity lies in the time dependent description of coupled electron and ion dynamics that occurs non-adiabatically. The adiabatic charge transfer and relaxation processes are not suitable to describe photoactive systems where a transition between different electronic levels occurs due to photon absorption. In this proposal, we aim to study ultrafast charge transfer processes by density functional theory and non-adiabatic molecular dynamics simulations and apply in a variety of problems related to solid state materials. One of the key application areas will be in novel 2D materials with several types of defects.