The synthesis of single‐crystalline β‐CsPbI3 perovskite nanorods (NRs) using a colloidal process is reported, exhibiting their improved photostability under 45–55% humidity. The crystal structure of CsPbI3 NRs films is investigated using Rietveld refined X‐ray diffraction (XRD) patterns to determine crystallographic parameters and the phase transformation from orthorhombic (γ‐CsPbI3) to tetragonal (β‐CsPbI3) 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 CsPbI3 NR, in agreement with the XRD structure and selected area electron diffraction pattern, indicating the growth of single crystalline β‐CsPbI3 NR. The calculation of the electronic band structure of tetragonal β‐CsPbI3 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‐CsPbI3 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.

Colloidal synthesized cubic α-CsPbI 3 perovskite nanocrystals having a smaller lattice constant (a = 6.2315 Å) compared to the standard structure, and nanoscale mapping of their surfaces are reported to achieve superior photovoltaic performance under 45−55% humidity conditions. Atomic scale transmission electron microscopic images have been utilized to probe the precise arrangement of Cs, Pb, and I atoms in a unit cell of α-CsPbI 3 NCs, which is well supported by the VESTA structure. Theoretical calculation using density functional theory of our experimental structure reveals the realization of direct band to band transition with a lower band gap, a higher absorption coefficient, and stronger covalent bonding between the Pb and I atoms in the [PbI 6 ] 4− octahedral, as compared to reported standard structure. Nanoscale surface mapping using Kelvin probe force microscopy yielding contact potential difference (CPD) and conductive atomic force microscopy for current mapping have been employed on α-CsPbI 3 NCs films deposited on different DMSO doped PEDOT:PSS layers. The difference of CPD value under dark and light illumination suggests that the hole injection strongly depends on the interfaces with PEDOT:PSS layer. The carrier transport through grain interiors and grain boundaries in α-CsPbI 3 probed by the single-point c-AFM measurements reveal the excellent photosensitivity under the light conditions. Finally, inverted perovskite solar cells, employing α-CsPbI 3 NCs film as an absorber layer and PEDOT:PSS layer as a hole transport layer, have been optimized to achieve the highest power conversion efficiency of 10.6%, showing their potential for future earth abundant, low cost, and air stable inverted perovskite photovoltaic devices.

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