Abstract
The effect of the incorporation ofNH4+into the CH3NH3+sites of the tetragonal perovskite CH3NH3PbI3is analysed. Also, how it affects the introduction of Cd2+cations into Pb2+sites for a perovskite with 25 at.% ofNH4+is addressed. The incorporation ofNH4+into perovskite leads to a dramatic loss of crystallinity and to the presence of other phases. Moreover, the NH4PbI3was not found. The less formation of perovskite whenNH4+is incorporated is due to geometrical factors and not changes in the chemical state bonding of the ions. Also, the samples where perovskite is formed show similar band gap values. A slight increase is observed for samples withx=0.5and 0.75. For the sample withx=1, a drastic increase of the band gap is obtained. Periodic-DFT calculations agree with the experimental structural tendency whenNH4+is incorporated and the density of states analysis confirmed the experimental band gap. The perovskite with 25 at.% ofNH4+was selected for studying the effect of the concentration of Cd on the structural and electronic properties. The theoretical band gap values decreased with the Cd concentration where the narrowing of Cd s-states in the conduction band plays an important role.
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