Strain dependent gap nature of epitaxial β-FeSi2 in silicon by first principles calculations

Abstract

In this letter, we show that the gap nature in β-FeSi2 is turned from indirect to direct when a suitable strain field is induced in the structure. Such a lattice deformation corresponds to a full lattice matching for the epitaxial relationship β-FeSi2(110)//Si(111), which is one of the most common orientations occurring to β-FeSi2 precipitates in silicon.