Collaborative Research: DMREF: Accelerating the Commercial Readiness of Organic Semiconductor Systems (ACROSS)

Abstract The overarching hypothesis driving Accelerating the Commercial Readiness of Organic Semiconductor Systems (ACROSS) is that machine-informed approaches will lead to the development, discovery, and deployment of OS by co-optimizing molecular building blocks and processing parameters to afford on- demand performance metrics and accelerate OS technological and commercial readiness. While ACROSS will continue the search initiated by OSCAR (Organic Semiconductors by Computationally Accelerated Refinement) for simple, low-cost OS with unprecedented charge-carrier mobilities, the focus will be expanded to practically produce OS with on-demand properties, accounting for factors that enable environmentally and operationally stable devices as well as ease of processing and uniformity over large areas. ACROSS is built on a foundation of the tight integration of and a reinforced feedback loop among molecular and materials synthesis and characterization, device design and testing, and theory and modeling. While OSCAR developed an initial data infrastructure and ML models for OS, including curating and creating data from “null” molecules and materials, ACROSS recognizes the tremendous need for more advanced data pipelines and interfaces – from synthesis and experiment directly to the database – and the collection of a more OS that have been previously shelved. Further, ACROSS aims to make the full computational pipeline open source, and to continue to share insights gained in ML and data science methods for the broader materials community. With a focus on the development of procedures to deploy on-demand OS, ACROSS will enable the advance of OS to higher technology readiness levels. ACROSS will emphasize impacts in healthcare technologies and flexible, high-performance semiconductors. Partnerships with industrial (e.g., Andluca, BASF) and government laboratories (e.g., NIST, DOE, and DOD) will further empower the development and implementation of the ACROSS platform. Through OSCAR, several postdoctoral, graduate, undergraduate, and high school researchers have been trained in an interdisciplinary environment; ACROSS will further expand this emphasis with a focus on educational and outreach developments to enable a more data-literate community.