title: Data Mining and Machine Learning Tools for Combinatorial Material Science of All-Oxide Photovoltaic Cells.
abstract: Growth in energy demands, coupled with the need for clean energy, are likely to make solar cells an important part of future energy resources. In particular, cells entirely made of metal oxides (MOs) have the potential to provide clean and affordable energy if their power conversion efficiencies are improved. Such improvements require the development of new MOs which could benefit from combining combinatorial material sciences for producing solar cells libraries with data mining tools to direct synthesis efforts. In this work we developed a data mining workflow and applied it to the analysis of two recently reported solar cell libraries based on Titanium and Copper oxides. Our results demonstrate that QSAR models with good prediction statistics for multiple solar cells properties could be developed and that these models highlight important factors affecting these properties in accord with experimental findings. The resulting models are therefore suitable for designing better solar cells.
authors.affiliation: Department of Chemistry, Bar Ilan University, Ramat-Gan 52900, Israel.
authors.forename: Abraham
authors.initials: A
authors.lastname: Yosipof
authors.affiliation: Department of Chemistry, Bar Ilan University, Ramat-Gan 52900, Israel.
authors.forename: Oren E
authors.initials: OE
authors.lastname: Nahum
authors.affiliation: Department of Chemistry, Bar Ilan University, Ramat-Gan 52900, Israel.
authors.forename: Assaf Y
authors.initials: AY
authors.lastname: Anderson
authors.affiliation: Department of Chemistry, Bar Ilan University, Ramat-Gan 52900, Israel.
authors.forename: Hannah-Noa
authors.initials: HN
authors.lastname: Barad
authors.affiliation: Department of Chemistry, Bar Ilan University, Ramat-Gan 52900, Israel.
authors.forename: Arie
authors.initials: A
authors.lastname: Zaban
authors.affiliation: Department of Chemistry, Bar Ilan University, Ramat-Gan 52900, Israel. hsenderowitz@gmail.com.
authors.forename: Hanoch
authors.initials: H
authors.lastname: Senderowitz
mesh_terms: D057225:Data Mining / Q000379:methods*; D000069550:Machine Learning; D008670:Metals / Q000737:chemistry*; D008962:Models, Theoretical; D010087:Oxides / Q000737:chemistry*; D012993:Solar Energy
chemical_list: D008670:Metals; D010087:Oxides
keywords: All oxide photovoltaic cells; Combinatorial material science; Data mining; Machine learning; QSAR