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

Abstract

Electronic structures of Ge${}_{1-x}$Sn${}_x$ alloys (0 $\le$ $x$ $\le$ 1) are theoretically studied by nonlocal empirical pseudopotential method. For relaxed Ge${}_{1-x}$Sn${}_x$, a topological semimetal is found for $\text{x}$ $>$ 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.

arXiv comment5 pages, 5 figures, 1 table

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• Electronic and optical properties of Si${}_x$Ge${}_{1-x-y}$Sn${}_y$ alloys lattice-matched to Ge
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• Valence band structure calculations of strained Ge${}_{1-x}$Sn${}_x$ quantum well pFETs