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Title: 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 1.5Fe 0.5O 10.5 as a light absorber with direct band gap near 2.7 eV. Here, 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.
 [1] ;  [1] ;  [1] ;  [2] ;  [2] ;  [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  2. Stanford Univ., Menlo Park, CA (United States)
Publication Date:
Grant/Contract Number:
SC0004993; AC02-76SF00515
Published Article
Journal Name:
ACS Combinatorial Science
Additional Journal Information:
Journal Volume: 18; Journal Issue: 11; Journal ID: ISSN 2156-8952
American Chemical Society (ACS)
Research Org:
California Inst. of Technology (CalTech), Pasadena, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
43 PARTICLE ACCELERATORS; high-throughput screening; combinatorial science; band gap; UV−vis spectroscopy; optical spectroscopy; solar fuels; 36 MATERIALS SCIENCE
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1333918; OSTI ID: 1348988