Figure 2 | Scientific Reports

Figure 2

From: Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor

Figure 2

Comparison of (a) PBE and (b) PBE + vdW calculated unit-cell properties of o-CH3NH3PbI3 with those of (c) o-CH3NH3PbI3 (T ≈ 100 K)31 and (d) d6-CD3ND3PbI3 (T ≈ 10 K)32 reported using neutron diffraction measurements. Included are the lattice constants, tilt angles and unit-cell volumes. Calculated bandgaps with and without vdW corrections are shown for the calculated geometries. Temperatures T are indicated.

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