High-throughput optical absorption spectra for inorganic semiconductors

An optical absorption spectrum constitutes one of the most fundamental material characteris-tics, with relevant applications ranging from material identification to energy harvesting and opto-electronics. However, the database of both experimental and computational spectra are currently lacking. In this study, we designed a computational workflow for 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 demon-strated calculated accuracy in the spectra suggests that the workflow can be applied in screening studies for materials with specific optical properties.