First principles analysis of electronic structure evolution and the indirect- to direct-gap transition in Ge_{1-x}Pb_{x} group-IV alloys

We present a theoretical analysis of electronic structure evolution in the group-IV alloy Ge_{1-x}Pb_{x} based on density functional theory. For ordered alloy supercells we demonstrate the emergence of a singlet conduction band (CB) edge state, suggesting the emergence of a direct band gap for Pb compositions as low as $x... Show more