Fig. 2: Phase transition barriers and thermodynamics of FAPbI3 with intrinsic defects. | Nature Communications

Fig. 2: Phase transition barriers and thermodynamics of FAPbI3 with intrinsic defects.

From: Toward stabilization of formamidinium lead iodide perovskites by defect control and composition engineering

Fig. 2

a The phase transition barriers (\({E}_{b}\)) and b total energy differences between α- and δ-phase (\({\triangle E}_{\delta -\alpha }\)) of pristine FAPbI3 and systems with the presence of the low-energy intrinsic defects. The charge density plots for the transition states of α-δ phase transition of FAPbI3 with c \({{{{\rm{V}}}}}_{{{{\rm{I}}}}}^{+}\) and d \({{{{\rm{I}}}}}_{{{{\rm{i}}}}}^{-}\), where the yellow isosurfaces stand for the partial charge density for the states of the Pb dimer and I dimer. The isosurfaces were taken at 0.01 \(e/{{{\text{\AA }}}}^{3}\).

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