EPSCoR Research Fellows: NSF: Understanding the Heterochiral Charge-density Wave State in van der Waals Crystals: A Data-Driven approach

This Research Infrastructure Improvement (RII) EPSCoR Research Fellows project provides a fellowship to an Assistant Professor and training for a postdoctoral fellow at the University of South Carolina. This work is conducted in collaboration with researchers at the Massachusetts Institute of Technology. Through the fellowship, the PI will develop a data-driven framework to understand how twisting atomic layers in van der Waals materials can stabilize unusual electronic states that may lead to faster and more energy-efficient memory devices. The outcomes will create and share open databases and software to accelerate discovery in quantum materials and inspire future information and energy technologies. More broadly, the project will address challenges in applying data-driven approaches to complex problems while building a STEM workforce skilled in artificial intelligence, quantum science, and machine learning. This project will investigate the formation and electronic consequences of heterochiral charge-density-wave (CDW) states in twisted van der Waals crystals and their alloys. The project will combine first-principles calculations and machine learning techniques to efficiently capture subtle atomic displacements caused by twisting, alongside CDW distortions, and to evaluate their unique electronic signatures. The novelty of this work lies in providing accurate structural models in large-scale systems with multi-scale displacements, while also uncovering the electronic features and formation mechanisms of heterochiral CDW states that arise from the interplay of twisting and CDW order. This project will equip the PI with new interdisciplinary expertise and foster collaborations in the emerging field of artificial intelligence for materials design. It will also strengthen research capacity through student training, development of open databases and codes, supporting national priorities in quantum science, data-driven materials discovery, energy-efficient technologies, and workforce development. This project is supported by the EPSCoR Research Infrastructure Improvement Program: EPSCoR Research Fellows, which supports early- and mid-career investigators in eligible jurisdictions to develop collaborations at the nation’s private, government or academic research institutions. 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. NSF Award ID: 2531722 | Program: 01002627DB NSF RESEARCH & RELATED ACTIVIT | Principal Investigator: Sai Mu | Institution: University of South Carolina at Columbia, COLUMBIA, SC | Award Amount: $288,117 View on NSF Award Search: https://www.nsf.gov/awardsearch/show-award/?AWD_ID=2531722 View on Research.gov: https://www.research.gov/awardapi-service/v1/awards/2531722.html