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. 2023 Mar 7;4(7):1720–1730. doi: 10.1039/d2ma00136e

Fig. 2. (a) Lateral and (b) top view of the PAW/PBE-D3 optimized structure of (PEA)2SnI4. (c) Still top view of the optimized structure of PEA2SnI4 with the highlighted inorganic motif of the two, top (orange, Sn; green, I) and bottom (mauve, Sn; purple, I), layers. (d) PAW/PBE-D3 + SOC calculated bandstructure for the (PEA)2SnI4 bilayer and (e) for the monolayer. For the sake of comparison (f) the PAW/PBE-D3 calculated bandstructure for the (PEA)2PbI4 monolayer is similarly reported. [mauve (and orange in (c)): Sn; purple (and green in (c)): I; brown: C; cyan: N; white: H atoms].

Fig. 2