DMREF: Data-driven high-throughput design of DNA nanomaterials for next-generation optoelectronic and quantum technologies

Non-technical Description: The development of transformative, next-generation quantum devices will require breakthrough innovation in molecular materials. Nature has evolved the sophisticated ability to organize chromophores and pigments to harness quantum mechanical properties for powerful capabilities, including solar energy harvesting, nanoscale energy transport, and energy conversion. Replicating these quantum capabilities of nature using synthetic materials remains a significant goal of rational materials design and fabrication. To overcome the bottlenecks that are intrinsic to modern materials design efforts, including costly and time-consuming synthesis and experimental characterization, the project will develop a machine learning-guided, high-throughput in silico screening platform to accelerate the discovery of functional chromophore- and qubit-DNA assemblies. The research team seeks to achieve predictive control over electronic state evolution in molecular systems organized using designer DNA assemblies. Realizing this control will enable the design of revolutionary materials and devices for various applications in quantum science and technology, including next-generation photovoltaic coatings, quantum sensors, quantum simulators, and biological imaging agents. Technical Description: DNA origami has the ability to precisely position small molecule geometries and controllably modify their local molecular environments. This ability can be leveraged to endow materials with tailored electronic properties. The project aims at designing nanomaterials that (1) extend the lifetime of optical excitations for application to solar energy conversion and storage and (2) protect and maintain coherence in molecular spin-center arrays for application to quantum sensing and computing. The originality in the research approach lies in the fact that this leverage will be used to explicitly and independently target and manipulate the properties of the molecular system’s environment (i.e., bath and system-bath interactions) to protect and enhance quantum properties. The project will develop an open-source platform for computational high-throughput screening of DNA-small molecular hybrid nanostructures that can be used to accelerate the development of materials with novel and controllable electronic properties. The project will provide cross-disciplinary training for graduate and undergraduate students to learn innovative methods that span theory, computation, DNA synthesis, and spectroscopic characterization. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.