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Towards the Rational Design of Organic Semiconductors through Computational Approaches

Date:
-
Location:
Zoom
Speaker(s) / Presenter(s):
Qianxiang (Alex) Ai

Alex Ai will be presenting a PhD exit seminar, Towards the Rational Design of Organic Semiconductors through Computational Approaches.

Abstract: Though organic semiconductors have illustrated their potential as industry relevant materials for electronics applications, there are few guidelines that can take one from molecular design to functional materials. This limitation is, in part, due incomplete understanding as to how the atomic-scale construction of the π-conjugated molecules that comprise the organic semiconductors determines the nature and strength of both the noncovalent intramolecular interactions that govern molecular conformation and noncovalent intermolecular interactions that regulate the energetic preference for solid-state packing. Hence, there remain several fundamental questions that need to be resolved in order to design organic semiconductors from a priori knowledge, including: What is the relevance of the relatively weak noncovalent intramolecular interactions on determining molecular structure, are current hypotheses put forward as to important interactions valid, and how does chemical substitution as various positions along the π-conjugated backbone impact these interactions? How do the intermolecular noncovalent interactions regulate solid-state packing, are there features of the molecular structure – e.g. the π-conjugated backbone, heteroatoms, or pendent alkyl chains – that play a more important role? What connections can be made between the structure/properties of the π-conjugated molecule and resulting organic semiconductor? In this talk we will explore how computational materials chemistry and data science approaches can be used to answer these questions and offer roadmaps to future materials design.

 

 

Faculty Advisor: Dr. Chad Risko