Charge Transfer and Transport Processes in Molecule-Substrate Systems: A Theoretical Perspective

Thursday Apr 22, 2021, 2:00 PM → 3:00 PM Europe/Istanbul

Zoom

In order to contribute to the dissemination of HPC among academia and SMEs, weekly seminars have been held online since December 2020. HPC use cases in different areas ranging from modern computing tools such as parallel programming, GPU programming, big data, AI, and machine learning techniques to applied subjects such as computational fluid dynamics and materials modelling are presented in these talks, which helped increase the awareness in this area.

For information about the project, visit our EuroCC web page.

• Seminars will be held online via Zoom.
• Zoom link for the seminar will be announced here on the day of the presentation.
• Please register to Zoom meeting with your real name/surname.

NOTE: Please pay attention to the following points during the online seminar event:

• When asking questions, please tell your name first.
• Please use the Q&A section for your questions and the chat section for your comments.

1 Charge Transfer and Transport Processes in Molecule-Substrate Systems: A Theoretical Perspective

Understanding the mechanisms of electron transfer and transport processes (ET) is instrumental to develop nanoelectronic devices with tailored properties. In this respect, theory and simulation play a fundamental role assisting the interpretation of experimental results and providing information on the ET mechanism that cannot be easily obtained from experiments. In this talk, I will present an overview of our recent results in the simulation of ET processes in novel materials with applications to nanoelectronics and organic photovoltaics. Specifically, I will discuss i) the dynamics of electron injection processes in organic molecules adsorbed at metal surfaces, ii) charge transport processes in single molecule junctions, and iii) the dynamics of intramolecular singlet fission in pentacene dimers covalently bonded to conjugated linkers.

Speaker: Dr Pedro B. Coto (Materials Physics Center (CFM), Spanish National Research Council (CSIC) and Donostia International Physics Center (DIPC))

2:50 PM Question&Answer