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 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.