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Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study
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10.1063/1.4790362
/content/aip/journal/jap/113/6/10.1063/1.4790362
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/6/10.1063/1.4790362

Figures

Image of FIG. 1.
FIG. 1.

Band structures of Ge and Sn. The dashed line is the Fermi level.

Image of FIG. 2.
FIG. 2.

Compositional dependence of lattice parameters in Ge1−x Sn x alloys. The atoms are represented by spheres: Ge (green, small) and Sn (gray, large).

Image of FIG. 3.
FIG. 3.

Compositional dependence of band parameters at various valleys. The empty triangles, squares, and circles correspond to the L-point, Γ-point, and X-point band gaps. The top dashed line represents a linear fit to X valleys. The dotted line traces L valleys. The dashed-dotted line is an exponential fit to Γ valleys.

Image of FIG. 4.
FIG. 4.

HOMO and LUMO isosurfaces of Ge1−x Sn x alloys denoted by the shade of blue. The atoms are represented by spheres: Ge (green, small) and Sn (gray, large).

Tables

Generic image for table
Table I.

Bonding analyses of various compositions of Ge1−x Sn x alloys shown in Fig. 2 . Each energetically favorable Ge1−x Sn x lattice has sixteen bonds dominated by three main analogues, which are referred to as the Ge-Ge, Ge-Sn, and Sn-Sn bonds.

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/content/aip/journal/jap/113/6/10.1063/1.4790362
2013-02-13
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/6/10.1063/1.4790362
10.1063/1.4790362
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