期刊
MOLECULAR INFORMATICS
卷 34, 期 6-7, 页码 367-379出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201400174
关键词
Data mining; Machine learning; QSAR; Combinatorial material science; All oxide photovoltaic cells
类别
资金
- Israeli National Nanotechnology Initiative (INNI, FTA project)
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 work-flow 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.
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