Topological properties of Two-Dimensional Metal – Organic Frameworks

Project description

Metal–organic frameworks (MOFs) have been extensively studied for fundamental interests and their electrocatalytic applications, taking advantage of their unique structural properties, namely, high porosity and large surface-to-volume ratio. However, the electronic properties of MOFs remain largely unexplored typically due to poor electrical conductivity in MOFs. Recent experimental breakthroughs in synthesizing two-dimensional (2D) MOFs with high conductivity has generated renewed interest in their electronic properties [1]. In addition, theoretical studies have predicted the existence of many exotic quantum states, such as topological insulating states, which have previously only observed in inorganic systems. The connection between electronic structures of metal–organic frameworks (MOFs) and their building subunits is a key aspect and may help provide a playground to explore novel quantum physics and quantum chemistry as well as promising applications.

The aim of this project is to explore topological states in 2D MOFs using a combination of theoretical tools and experiments. The experiments would be designed to study the temperature dependent charge transport in these materials. Contacts are expected to play a very important role in the characterization of these materials. As the conductivity improves, efforts would be made to minimize the role of the contact resistance. It may be also of interest to study the time dynamics of charge flow in the material, where transient responses (RC time constant) could also be used as a measure of the resistance of the material.

Standard models of MOFs are built from density functional theory (DFT). This method fails to adequately describe the correlations between electrons. We will use advanced methods pioneered in Powell’s group, such as DFT+RISB (RISB=rotationally invariant slave bosons), which do describe electronic correlations, to predict and interpret the results of the experimental project.

References:
[1] Yan et al., Synthesis and Local Probe Gating of a Monolayer Metal-Organic Framework. Adv. Funct. Mater. 2021, 31, 2100519.

Outcomes

Strong foundation in quantum mechanics

Essential capabilities

Strong foundation in quantum mechanics

Desireable capabilities

Experience with electrical measurememts and/or experience with quantum mechanical calculations

Expected qualifications (Course/Degrees etc.)

B. Tech./B.S. (Engineering Physics/Physics, Electrical engineering, Materials Science and Engineering or other relevant areas), M. Sc. Physics, M. Tech. (Materials Science and Engineering or Physics and allied areas)