We study the dynamics and properties of heterogeneous interfaces in materials

The CeMi Lee Lab is a computational research group based in the Materials Science and Engineering Department at the University of California, Irvine. Our research focuses on predicting the chemical and electronic responses of materials under dynamic environment from first-principles theory and simulations. We aim to uncover the atomic-scale dynamics and properties of functional materials and their interfaces, which play a critical role in microscopic and nano-scale devices for energy conversion, chemical transformation, and molecular sensing. These interfaces are often heterogeneous, formed by different classes or phases of materials. We aim to understand the chemical, electronic, and physical processes that occur at these interfaces using theoretical and computational tools based on ab initio calculations, phenomenological models, and machine learning methods. Our goal is to use such insights gained from our models to rationally design next generation materials in applications of energy, sustainability, and quantum technology. 

Key Research Areas

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Materials for Renewable Energy and Circular Economy

We simulate the dynamics of chemical bonding occurring at solid-liquid and solid-gas interfaces in energy materials to understand the effect of microscopic environment on the reaction mechanism, kinetics, and equilibria

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Quantum Defects and Energy Carriers in Semiconductors

We study the creation, diffusion, and annihilation of point defects and energy carriers in semiconductors for applications in renewable energy and quantum information science

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Computational Methods in Material Simulations

We develop theoretical and computational tools based on ab initio calculations, phenomenological models, and machine learning methods to capture chemical, electronic, and physical processes in materials at the atomic level

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