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

The energy loss function (ELF) describes the interaction between electrons and matter in solids. Electron inelastic mean free paths (IMFPs), which are important basic parameters for describing electron scattering matter, have been calculated theoretically from ELFs of materials. These essential understanding quantitative surface spectroscopies, such as Auger X-ray photoelectron spectroscopy. However, optical constants or most compounds unknown 10—50 eV range, where electron-solid interactions strong, owing to experimental difficulty. In this study, were 35 inorganic semiconductors [AgBr, AgCl, AgI, AlAs, AlN, AlSb, cubic-BN (c-BN), hexagonal-BN (h-BN), CdS, c-CdSe, h-CdSe, CdTe, C (diamond), GaAs, GaN, GaP, GaSb, GaSe, Ge, InAs, InP, InSb, PbS, PbSe, PbTe, Se, Si, c-SiC, h-SiC, SnTe, Te, c-ZnS, h-ZnS, ZnSe, ZnTe] a wide range (from 0.1 1 MeV) using first-principles calculations with FEFF WIEN2k. resulting evaluated two sum rules, f-sum rule Kramers-Kronig rule, average relative errors 1.6% 0.05%, respectively. GaAs InSb agreed well obtained transmission spectroscopy (EELS) experiments reflection EELS experiments. database compound was concluded be accurate useful processes respect IMFPs stopping powers. All detailed data available materials repository provided by National Institute Materials Science (https://doi.org/10.34968/nims.1434).