Highly Air‐Stable Single‐Crystalline β‐CsPbI3 Nanorods: A Platform for Inverted Perovskite Solar Cells

Abstract The synthesis of single‐crystalline β‐CsPbI 3 perovskite nanorods (NRs) using a colloidal process is reported, exhibiting their improved photostability under 45–55% humidity. The crystal structure of CsPbI 3 NRs films is investigated using Rietveld refined X‐ray diffraction (XRD) patterns to determine crystallographic parameters and the phase transformation from orthorhombic (γ‐CsPbI 3 ) to tetragonal (β‐CsPbI 3 ) on annealing at 150 °C. Atomic resolution transmission electron microscopy images are utilized to determine the probable atomic distribution of Cs, Pb, and I atoms in a single β‐phase CsPbI 3 NR, in agreement with the XRD structure and selected area electron diffraction pattern, indicating the growth of single crystalline β‐CsPbI 3 NR. The calculation of the electronic band structure of tetragonal β‐CsPbI 3 using density functional theory (DFT) reveals a direct transition with a lower band gap and a higher absorption coefficient in the solar spectrum, as compared to its γ‐phase. An air‐stable (45–55% humidity) inverted perovskite solar cell, employing β‐CsPbI 3 NRs without any encapsulation, yields an efficiency of 7.3% with 78% enhancement over the γ‐phase, showing its potential for future low cost photovoltaic devices.