Kavli Affiliate: Kristin A. Persson
| First 5 Authors: Ruo Xi Yang, Matthew K. Horton, Jason Munro, Kristin A. Persson,
| Summary:
An optical absorption spectrum constitutes one of the most fundamental
material characteristics, with relevant applications ranging from material
identification to energy harvesting and optoelectronics. However, the database
of both experimental and computational spectra is currently lacking. In this
study, we designed a computational workflow for the optical absorption spectrum
and integrated the simulated spectra into the Materials Project. Using
density-functional theory, we computed the frequency-dependent dielectric
function and the corresponding absorption coefficient for more than 1000 solid
compounds of varying crystal structure and chemistry. The computed spectra show
excellent agreement, as quantified by a high value of the Pearson correlation,
with experimental results when applying the band gap correction from the HSE
functional. The demonstrated calculated accuracy in the spectra suggests that
the workflow can be applied in screening studies for materials with specific
optical properties.
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