High Throughput Light Absorber Discovery, Part 1: An Algorithm for Automated Tauc Analysis

Santosh K. Suram, Paul F. Newhouse, John M. Gregoire
2016 ACS Combinatorial Science  
High-throughput experimentation provides efficient mapping of composition−property relationships, and its implementation for the discovery of optical materials enables advancements in solar energy and other technologies. In a high throughput pipeline, automated data processing algorithms are often required to match experimental throughput, and we present an automated Tauc analysis algorithm for estimating band gap energies from optical spectroscopy data. The algorithm mimics the judgment of an
more » ... the judgment of an expert scientist, which is demonstrated through its application to a variety of high throughput spectroscopy data, including the identification of indirect or direct band gaps in Fe 2 O 3 , Cu 2 V 2 O 7 , and BiVO 4 . The applicability of the algorithm to estimate a range of band gap energies for various materials is demonstrated by a comparison of direct-allowed band gaps estimated by expert scientists and by automated algorithm for 60 optical spectra.
doi:10.1021/acscombsci.6b00053 pmid:27662410 fatcat:7q5csx32bvgzdkw7osqw7wxoyi