Accelerated Discovery of Solar Fuels Materials by Integrating High Throughput Characterization and Machine Learning Techniques

Apr 20, 2017 - 11:00 AM -  CM7.5.09
PCC North, 100 Level, Room 124 B
Santosh Suram 1 , Lan Zhou 1 , Yexiang Xue 2 , Junwen Bai 6 , Ronan Le Bras 2 , Sean Fackler 3 , Walter Drisdell 3 , Alpha N'Diaye 3 , Apurva Mehta 4 , Junko Yano 3 , Robert Van Dover 5 , Carla Gomes 2 , John Gregoire 1
1 Joint Center for Artificial Photosynthesis, California Inst of Technology, Pasadena, California, United States, 2 Department of Computer Science, Cornell University, Ithaca, New York, United States, 6 Zhiyuan College, Shanghai Jiao Tong University, Shanghai China, 3 , Lawrence Berkeley National Laboratory, Berkeley, California, United States, 4 , SLAC National Accelerator Laboratory, Menlo Park, California, United States, 5 Department of Materials Science and Engineering, Cornell University, Ithaca, New York, United States
High-throughput (HiTp) materials discovery approaches have traditionally focused on identifying optimal materials by enabling rapid composition-property mapping. However, to unravel the complex composition-structure-property relationships that provide the framework for directed accelerated discovery efforts it is essential to rapidly construct materials genomes that include relevant characterization data. Crystal and electronic structure characterization play a significant role in establishing composition-structure-property relationships, especially in the case of semiconductor materials necessary for solar fuels applications. In the case of structural characterization using X-Ray Diffraction (XRD), while instrumentation for HiTp XRD has been established, automated data analysis has remained a bottleneck for rapid phase analysis. In this context, we shall present discovery of structure-property relationships in a V-Mn-Nb oxide system by combining HiTp optical analysis with automated phase mapping from HiTp XRD data using a novel factor decomposition algorithm (AgileFD) that incorporates physical properties of a phase diagram.
In the case of mixed cation mixed anion systems that crystallize in the same phase for a large compositional range, crystal structure characterization is insufficient and complimentary information from electronic structure characterization is necessary to unravel structure-property relationships. In this context, we shall present discovery of a photoabsorber in the La-Ta-O-N system by combining combinatorial X-ray absorption near edge spectroscopy (XANES) with XRD and HiTp optical analysis.