In the recent years, graphitic carbon nitride (g-C3N4) has garnered much attention due to its fascinating electronic and optical properties. We carry out ab initio nonadiabatic molecular dynamics (NAMD) combined with time-domain density functional theory (TDDFT) to study charge separation and recombination in g-C3N4 nanosheets. To elucidate the role of morphology in the process, we study the dynamics of monolayer C3N4 nanosheet and layered C3N4. The nonradiative relaxation of photoexcited exciton is quenched in the nanosheet over bulk. The present study establishes the basic theoretical model describing the relaxation processes in both scenarios. The model is supported by computational studies of relaxation dynamics in model g-C3N4 nanosheets. The obtained intervalley relaxation pathways has given us a comprehensive picture of the complex photoinduced dynamics related to nanosheets and provides insight to enhance the extraction efficiency of hot charge carriers for photovoltaic and photocatalytic applications.

Strong excitonic effects in ultrafast charge dynamics of graphitic carbon nitride nanosheet

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.