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Full-Text Articles in Physical Sciences and Mathematics
Developing And Deploying Data-Driven Tools For Accelerated Design Of Organic Semiconductors, Vinayak Bhat
Developing And Deploying Data-Driven Tools For Accelerated Design Of Organic Semiconductors, Vinayak Bhat
Theses and Dissertations--Chemistry
Organic semiconductors have gained widespread attention due to their potential applications in flexible, low-cost, lightweight electronics, energy storage and generation technologies, and sensing applications. However, developing new organic semiconductors with improved performance remains a significant challenge due to the vast chemical space of possible molecular and materials structures. Furthermore, the high cost and time-consuming nature of experimental synthesis and characterization hinder the rapid discovery of new materials. To overcome these challenges, this dissertation presents a data-driven approach to organic semiconductor discovery. The primary focus of this work is the development of data-driven tools, namely machine learning models, to predict critical …
Modeling The Condensed-Phase Behavior Of Π-Conjugated Polymers, Walker Mask
Modeling The Condensed-Phase Behavior Of Π-Conjugated Polymers, Walker Mask
Theses and Dissertations--Chemistry
It is well established that the morphology and physical properties of an organic semiconducting (OSC) material regulate its electronic properties. However, structure-function relationships remain difficult to describe in polymer-based OSC, which are of particular interest due to their robust mechanical properties. If relationships among the molecular and bulk levels of structure can be found, they can aid in the design of improved materials. To explore and detail important structure-function relationships in polymer-based OSC, this work employs molecular dynamics (MD) simulations to study various π-conjugated polymers in different environments. Two independent investigations are discussed in this work. One investigation examines how …
Acenes And Acenequinones For Optics And Organic Electronics, Matthew Bruzek
Acenes And Acenequinones For Optics And Organic Electronics, Matthew Bruzek
Theses and Dissertations--Chemistry
Acenes have been explored by a number of research groups in the field of organic electronics with a particular emphasis on transistor materials. This group has been actively studying acene‐based organic semiconductors for more than a decade using a crystal engineering approach and has developed acene derivatives for applications in field‐effect transistors, light‐emitting diodes, and photovoltaics. In addition to organic electronics, crystal engineering has important applications in a number of other fields, quite notably in the design of metal‐organic frameworks. Chapters 2 and 3 of this dissertation focus on applying crystal engineering to the synthesis of acene derivatives for use …