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Updated: Mar 14, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
High Throughput Light Absorber Discovery, Part 2: Establishing Structure-Band Gap Energy Relationships
Santosh K Suram1, Paul F Newhouse1, Lan Zhou1
1Joint Center for Artificial Photosynthesis, California Institute of Technology , Pasadena California 91125, United States.
Abstract:
Combinatorial materials science strategies have accelerated materials development in a variety of fields, and we extend these strategies to enable structure-property mapping for light absorber materials, particularly in high order composition spaces. High throughput optical spectroscopy and synchrotron X-ray diffraction are combined to identify the optical properties of Bi-V-Fe oxides, leading to the identification of Bi4V1.5Fe0.5O10.5 as a light absorber with direct band gap near 2.7 eV. The strategic combination of experimental and data analysis techniques includes automated Tauc analysis to estimate band gap energies from the high throughput spectroscopy data, providing an automated platform for identifying new optical materials.
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