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Dr. Li’s group specializes but is not limited to the following categories of materials development:

  • Materials-by-Design for Electronic and Thermoelectric Devices
  • Low-Dimensional Materials
  • Aluminum Alloy Corrosion
  • DNA Nanostructures
  • Metal Oxide
  • Carbon Capture and Storage

Dr. Li’s group widely collaborates with national labs, industry and other universities, including National Institute of Standards and Technology (NIST), Idaho National Lab (INL), Center for Advanced Energy Studies (CAES), Boeing, Brewer Science Inc., University of Texas, Dallas, University of Hong Kong, Institute of High Performance Computing in Singapore, etc.

Two-Dimensional Materials 

Two-dimensional materials have recently attracted some attention in this field due to their favorable mx2-Heterotransport behavior as well as their potential for tunable properties. Specifically, our group focuses on 2D transition metal dichalcogenides (TMDs) and the effect of dopants and heterostructures on transport properties.  This project involves a screening approach to identify high-performance, cost-effective, and environmentally friendly materials for tunnel FET devices.



skutteruditeBSUtributeSkutterudites are a class of materials having the formula MAB3 that inherently exhibit good electrical conductivity. They also have an open, cage-like structure where dopant atoms, such as fillers and substitutions, can be incorporated to enhance phonon scattering. This causes a decrease in thermal conductivity which results in a more efficient thermoelectric performance.


Aluminum Alloy Corrosion

Aluminum Alloys compose of copper, magnesium, manganese, and other earth metals. Alloys play an important role in structural design, automobile industry, aeronautics, and space travel. Our Group uses multi-scale modeling approaches to fundamentally study the local corrosion of aluminum alloys on different length scales. We predict chemical reactions, water dissociation, chloride diffusion mechanism on the surface. We also estimate work function and PH value to determine corrosion effect.

Metal Corrosion


DNA Nanotechnology

DNARENDERDNA nanotechnology is a current research topic that is being explored for its uses in electronics miniaturization as well as in energy harvesting systems. Current research suggests that chromophores which are adhered to DNA scaffolds in well-defined configurations may promote coherent exciton energy transfer in energy harvesting systems as well as quantum computing systems. In order to analyze this computational models are developed to simulate and analyze the DNA-chromophore system. These computational models are also used to analyze the optimal orientation, distances, interactions, and energy transfer within the system, validated with experiments.

Carbon Nanotubes


Carbon Nanotubes are allotropes for single layer graphene and have emerged in a last few decades as a highly interesting material candidate for nanotechnology, electronics, optics due to their amazing thermal conductivity and mechanical/electrical properties. We develop first-principles approaches to investigate their structural, electrical and thermal transport properties.

Carbon Capture and Storage

K_MnO2_H2OReducing the amount of COreleased from transportation, electricity power plants, industries etc. into the atmosphere is one of the largest concerns in our society today, for reasons both economic and health-centered. Porous materials are developed to effectively capture CO2. We work in collaboration with National Institute of Standards and Technology on the development and refinement of carbon capture and storage materials using hybrid experimental and computational modeling methods. Computational work can capture the structure-property relationships of the materials, which advances the understanding of experimental data and effectively guide experiments.