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Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study
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10.1063/1.4811455
/content/aip/journal/jap/113/23/10.1063/1.4811455
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/23/10.1063/1.4811455

Figures

Image of FIG. 1.
FIG. 1.

Structural model of orthorhombic tin sulfide (SnS). Gray and yellow balls represent Sn and S, respectively. (a) Unit cell, repeated twice in the -plane, and (b) corresponding Brillouin zone.

Image of FIG. 2.
FIG. 2.

Band structure for model (a) single-layer, (b) double-layer and (c) bulk SnS, and [(d)–(f)] corresponding Brillouin zone and constant energy surfaces close to the edge of the conduction (purple) and valence (yellow) band. In [(a)–(c)] the band structure is shown along the path that traces the edge of the Brillouin zone in a clock-wise fashion. At each -point the energy eigenvalues are color-coded with respect to the relative contribution of the - (red), - (blue), and - (green) levels of Sn (top panel), and and -levels of S (bottom panel), and the symbol size is proportional to the relative total contribution of the element. The shaded horizontal strip delimits the band gap. The lowest-energy level of each band structure is shifted to −17 eV (level is not shown).

Image of FIG. 3.
FIG. 3.

Maximally-localized Wannier functions constructed from the occupied valence states in bulk SnS, describing (a) Sn lone-pair states of which there are 4, one for each Sn atoms, (b) bonding states of which are 12, three for each Sn-S pair, and (c) states localized around the S atoms, of which there are 4. (d) Projection of the Wannier functions onto the Bloch band structure. At each -point, the energy eigenvalues are color-coded with respect to the relative contribution of the Sn lone-pair states (red), and the bonding and S-states states (blue).

Image of FIG. 4.
FIG. 4.

Minimum band gap E for (a) direct and (b) indirect transitions and associated band extrema in bulk (filled circles) and double-layer (empty circles) SnS with respect to strain, , applied along the layer stacking direction. Negative and positive values of correspond to compressive and tensile strain, respectively, (  = 0 for the unstrained SnS). The horizontal dashed line marks the band gap of single-layer SnS.

Image of FIG. 5.
FIG. 5.

Absorption coefficient, , as a function of photon energy, , for the model single-layer, double-layer, and bulk structures of SnS. Solid, dashed, and dotted lines correspond to unstrained structures, and structures under 5% compressive and 5% tensile strain along the layer stacking direction (-axis in Fig. 1 ).

Image of FIG. 6.
FIG. 6.

Imaginary part of the dielectric function, , as a function of photon energy for the model bulk (top) and double-layer (bottom) structure of SnS with light polarized in the direction of each structural axis. Solid, dashed, and dotted lines correspond to unstrained structures, and structures under 5% compressive and 5% tensile strain along the layer stacking direction (-axis in Fig. 1 ).

Tables

Generic image for table
Table I.

Kohn-Sham band gap (E), derivative discontinuity ( ), indirect ( ), and direct ( ) band gaps, all in eV, and the electron ( ) and hole ( ) effective masses in units of bare electron mass at -points involved in indirect transitions along the - and -direction (see also Fig. 2 ).

Generic image for table
Table II.

Static dielectric constants for the model single-layer, double-layer, and bulk structures of SnS, obtained within the random phase approximation and the bootstrap approximation.

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/content/aip/journal/jap/113/23/10.1063/1.4811455
2013-06-18
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/23/10.1063/1.4811455
10.1063/1.4811455
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