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

• Published in: ACS combinatorial science Vol. 18; no. 11; pp. 673 - 681
• Main Authors: Suram, Santosh K, Newhouse, Paul F, Gregoire, John M
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 14.11.2016
• Subjects: Algorithms; band gap; Bismuth; combinatorial science; Energy Transfer; Ferric Compounds; high-throughput screening; High-Throughput Screening Assays; MATHEMATICS AND COMPUTING; Models, Chemical; optical spectroscopy; Solar Energy; solar fuels; Spectrum Analysis; UV−vis spectroscopy; Vanadates; optical spectroscopy; combinatorial science; UV−vis spectroscopy; solar fuels; band gap; high-throughput screening
• ISSN: 2156-8952; 2156-8944
• DOI: 10.1021/acscombsci.6b00053

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 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 Fe2O3, Cu2V2O7, and BiVO4. 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.