High Throughput Light Absorber Discovery, Part 2: Establishing Structure–Band Gap Energy Relationships

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 Bi_4V_(1.5)Fe_(0.5)O_(10.5) 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.