Materials Discovery
Materials Design
Property Prediction, Inverse Design
Welcome to the 3D Materials Lab. We utilize computational tools, including first-principles methods and materials informatics, to discover and design functional materials for energy conversion and storage, next-generation microelectronics, and environmental sustainability. We are based at the Colorado School of Mines and the National Renewable Energy Lab located in beautiful Golden, Colorado.
Our research and outreach activities are generously funded by the National Science Foundation, U. S. Department of Energy (Basic Energy Sciences), Advanced Research Projects Agency–Energy (ARPA-E), and National Renewable Energy Laboratory.
News and Updates (2023)
New preprint: Defect Control Strategies for Al1-xGdxN Alloys
Tetrahedrally-bonded III-N and related alloys are useful for a wide range of applications, from optoelectronics to dielectric electromechanics. In this study, we investigate the native point defects and unintentional impurities in Al1-xGdxN alloys. We find that thin-film growth under N-rich conditions will reduce the concentration of deep defects – desired for optoelectronic, and piezo- and ferro-electric applications. Preprint on ChemRxiv.
New paper: Upper Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks
How do we predict stable structures from unrelaxed geometries using GNN? We propose an upper-bound energy minimization approach in our study funded by ARPA-E DIFFERENTIATE program. This study was in collaboration with Jeff Law and Peter St. John at NREL. Paper published as a gold open access article in JACS Au.
New paper: A Search for New Back Contacts for CdTe Solar Cells
Solar absorbers can be paralyzed by contact interfaces. Device efficiency of CdTe solar cells can be improved (> 22%) with better contacts. We worked with First Solar and NREL to search for new back contacts. We identify few candidate materials and their alloys. There is no silver bullet that simultaneously fulfills all the material design criteria, but AgAlTe2 comes close to being one. Published open access in Science Advances.