High-throughput optical absorption spectra for inorganic semiconductors

2022/09/07 by Ruoxi Yang, Matthew K. Horton, Yang, Ruo Xi +5 · 2 citations
Chemical Engineering · Chemistry · #Analytical Chemistry and Sensors #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Spectroscopy and Chemometric Analyses #Spectroscopy and Laser Applications

paper · pdf · doi:10.48550/arxiv.2209.02918

openalex publication_date 2022/09/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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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