Abstract
ABSTRACTSemiconducting metal silicides are potential candidates of silicon-based light emitting materials. In order to carry out screening of the candidates, we calculated the oscillator strength between the valence and excited states near the band gap for various silicides. The electronic states were obtained by the full-potential linear augmented-plane-wave method (FLAPW) based on the local density approximation (LDA). The results show Ru2Si3 and Ca2Si have direct gap at τ point, but the values of the oscillator strength across the gap are evaluated to be zero. Among the indirect gap semiconductors, β-FeSi2, OsSi, and OsSi2 have several peaks and valleys facing each other near the band gap. Among the combinations, we obtained the biggest value of oscillator strength 0.3 at X point for OsSi with the transition energy of 0.42 eV.
Published Version
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