Semiconductor, topological semimetal, indirect semimetal, and topological Dirac semimetal phases of Ge$_{1-x}$Sn$_{x}$ alloys

TL;DR

This study theoretically investigates the electronic phases of Ge$_{1-x}$Sn$_{x}$ alloys, revealing transitions from semiconductors to topological semimetals and Dirac semimetals depending on composition and strain conditions.

Contribution

It provides a comprehensive theoretical analysis of phase transitions and topological properties in Ge$_{1-x}$Sn$_{x}$ alloys using the nonlocal empirical pseudopotential method, including effects of strain.

Findings

Topological semimetal phase for x > 41% in relaxed alloys.

Indirect-direct bandgap transition at x = 8.5%.

Strain induces semimetal phases with negative indirect bandgap.

Abstract

Electronic structures of Ge$_{1-x}$Sn$_{x}$ alloys (0 $\leq$ $x$ $\leq$ 1) are theoretically studied by nonlocal empirical pseudopotential method. For relaxed Ge$_{1-x}$Sn$_{x}$, a topological semimetal is found for $\textit x$ $>$ 41$\%$ with gapless and band inversion at ${\Gamma}$ point, while there is an indirect-direct bandgap transition at $x$ = 8.5$\%$. For strained Ge$_{1-x}$Sn$_{x}$ on a Ge substrate, semimetals with a negative indirect bandgap appear for $x$ $>$ 43$\%$, and the strained Ge$_{1-x}$Sn$_{x}$ on Ge is always an indirect bandgap semiconductor for $x$ $<$ 43$\%$. With appropriate biaxial compressive strains, a topological Dirac semimetal is found with band inversion at ${\Gamma}$ and one pair of Dirac cones along the [001] direction.