X-ray emission spectra of 3C-SiC studied by tight-binding model including d orbitals

Abstract

Highlights ► Tight-binding parameters describing the electronic structure of 3C-SiC are determined. ► The C K and Si L spectra for XES and RIXS are simulated and compared with the experiments. ► A contribution of Si d component to XES is different from that to RIXS. Abstract A tight-binding (TB) model with an spds ∗ basis is proposed for zinc-blende silicon carbide (3C-SiC) on the basis of results obtained from the first-principles pseudopotential calculations. In order to ascertain the reliability of this model, the C K and Si L spectra for the X-ray emission spectroscopy (XES) and the resonant inelastic soft-X-ray scattering (RIXS) were simulated using the model, and were compared with available experimental results. The calculated spectra are in good agreement with the experimentally obtained spectra. All the peaks observed in the C K and Si L spectra are interpreted within the framework of the one-electron approximation. It is shown that the Si d component strongly contributes to the high energy part of the Si L 2,3 XES spectrum.