First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors

Hiroshi Shinotsuka; Hideki Yoshikawa; Shigeo Tanuma

doi:10.1380/ejssnt.2021.70

Article First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors

Hiroshi Shinotsuka (National Institute for Materials Science) ; Hideki Yoshikawa (National Institute for Materials Science) ; Shigeo Tanuma (National Institute for Materials Science)

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Hiroshi Shinotsuka, Hideki Yoshikawa, Shigeo Tanuma. First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors. e-Journal of Surface Science and Nanotechnology. 2021, 19 (), 70-87. https://doi.org/10.1380/ejssnt.2021.70

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The energy loss function (ELF) describes the interaction between electrons and matter in solids. The optical constants or ELFs of most compounds are typically unknown in the 10–50 eV energy range, where electron–solid interactions are strong, owing to experimental difficulty. In this study, ELFs and optical constants were calculated for 35 inorganic semiconductors in a wide energy range (0.1 eV to 1 MeV) using first-principles calculations with FEFF and WIEN2k. The resulting 35 ELFs were evaluated using two sum rules, the f-sum rule and the Kramers–Kronig sum rule, resulting in average relative errors of 1.6% and 0.05%, respectively. The calculated ELFs for InAs, GaAs and InSb agreed well with the experimental ELFs obtained from the transmission electron energy loss spectroscopy (EELS) experiments and the reflection EELS experiments. The resulting database of ELFs and optical constants for 35 compound semiconductors was concluded to be accurate and useful for understanding the inelastic scattering processes of semiconductors with respect to IMFPs and electron stopping powers. All detailed data are available in the materials data repository (MDR) provided by the National Institute for Materials Science.

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