What We Do

We develop and employ theoretical and computational methods to understand and predict realistic complex materials’ properties including solids, liquids, interfaces, nanostructures at the atomistic level from first

principles. We tightly work with experimentalists, interpret experimental observations and predict new materials and architecture with improved functionality for energy conversion applications. 

Solar water splitting requires optimizing materials for good light absorption and electron hole separation, efficient interface charge transfer at phoelectrode/catalyst and catalyst/water interfaces, and eventually  catalytic response at catalyst/H2O interface to generate H2 and O2 with high efficiency. We use DFT, many body perturbation theory and ab-initio molecular dynamics to understand the optical, carrier transport and catalytic properties and predict new materials with improved functionality.

Learn About Our Focus

Our Research

Learn about our research and our methods. We provide charts, graphs, and descriptions, and resources to papers that support our theories and approaches.

Resource Our Publications


Resource our publications and documentation. Publications are presented in chronological order to view the evolution of our research and theoretical developments.

Educational Materials and Assets

Teaching Resources

Teaching materials and guidelines for students and interested parties. Various lessons plans and educational resources. Additional support for ongoing classes will be posted here.

First-principles engineering of charged defects for two-dimensional quantum technologies

  Charged defects in two-dimensional (2D) materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. The advancement of these technologies requires a rational design of ideal defect centers, demanding reliable computation methods for the quantitatively accurate prediction of defect properties. We present an accurate, parameter-free, and efficient procedure to evaluate...
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Small Polaron Formation and Transport in Doped Hematite

A complete study of the effect of defects (including Oxygen vacancies, Nitrogen, Nitrogen+Oxygen Vacancy and Tin) on the electronic structure of Hematite (Fe2O3), including a further study on small polaron transport in pristine Hematite and Sn-doped Hematite. This work provides key insight into how these defects affect the photoconductivity of a hematite based photoanode for...
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Electrochemical study of Nitrogen and Iron-Codoped Carbon

In this combined experimental and theoretical work, electrochemical studies showed that the resulting Fe, N-codoped carbons exhibited enhanced electrocatalytic activity toward oxygen reduction in alkaline media as compared to the counterparts doped with nitrogen alone (link). Bingzhang Lu, Tyler J. Smart, Dongdong Qin, Jia En Lu, Nan Wang, Limei Chen, Yi Peng, Yuan Ping and...
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Material Science and Engineering Initiative at UCSC

UC Santa Cruz researchers are developing new materials for a wide range of devices and products, from solar cells to surfboards. More details here.
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The Ping Group Team Bio’s

Learn About Our Team