IRG3: Tuning the Properties of 2D Materials Using Rationally Designed Small Molecules

IRG3 Leaders: Nilay Hazari and Hailiang Wang

The extraordinary properties of two-dimensional (2D) materials such as transition metal chalcogenides, carbon nitride, and graphene, indicate that they could have a transformative impact on next generation batteries, transistors, photo-voltaics, super-capacitors, and displays, as well as applications in catalysis. However, as a direct consequence of their structural simplicity and chemical inertness, it has proved difficult to rationally design and/or finely control the physical properties of 2D materials. Solving this grand challenge in materials research is crucial for the practical implementations of 2D materials. Our IRG hypothesizes that tailor-made small molecules which interact with the surface of 2D materials will allow for systematic tuning of a variety of properties of the 2D material. The goal is to be able to describe, quantitatively, how adsorbing small molecules will control the properties of a 2D material, so future researchers can easily design a 2D material with the properties required for their specific application. To achieve our goal, we will utilize interdisciplinary expertise in: (i) theoretical understanding of the properties of 2D materials for rational design of small molecules for the functionalization of 2D materials; (ii) the synthesis and characterization of small molecules; (iii) the preparation and characterization of 2D materials before and after treatment with small molecules; (iv) the measurement of changes in the electronic, optical, chemical, magnetic, or mechanical properties of the small molecule-2D material composite; and (v) the fabrication of devices to measure the impact of modifications to 2D materials in transistors or catalysis; and. A significant component of our IRG will involve the creation of a well-defined feedback loop to connect theory and experiment in a materials design cycle. The range of skills we require can only be achieved within the framework of an IRG, as no single research group (or combination of two or three groups) has the required expertise and knowledge.