Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures

<table>Imaginary parts of the dielectric functions computed without SOC at the GGA-level for CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> (a) and (C<sub>5</sub>H<sub>11</sub>NH<sub>3</sub>)<sub>2</sub>PbI<sub>4</sub> (b). The results are given for light polarizations along the three crystallographic axes (1–3) or for a polycrystalline sample in the case of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> (a) and for TE or TM (perpendicular to the stacking axis) polarizations for (C<sub>5</sub>H<sub>11</sub>NH<sub>3</sub>)<sub>2</sub>PbI<sub>4</sub> (b).</table>

International Journal of Photoenergy

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Figure 5

Figure 5: Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures 

Figure 5 | Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures 