News and Updates (2023)
New paper: Material Descriptors to Predict Thermoelectric Performance of Narrow-gap Semiconductors and Semimetals
Bipolar conduction effects on thermoelectric properties cannot be neglected in narrow-gap semiconductors and semimetals. We derive three simple descriptors to predict thermoelectric performance in such materials, with the goal of accelerating the discovery of new materials for solid-state cooling. Paper published in Materials Horizons. 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.