Hybrid Perovskite, CH3NH3PbI3, for Solar Applications: An Experimental and Theoretical Analysis of Substitution in A and B Sites. (9th February 2017)

• Record Type: Journal Article
• Authors: Sánchez-Coronilla, Antonio; Navas, Javier; Gallardo, Juan Jesús; Martín, Elisa I.; De los Santos, Desireé; Hernández, Norge C.; Alcántara, Rodrigo; Toledo, José Hidalgo; Fernández-Lorenzo, Concha
• Other Names: Bellucci Stefano Academic Editor.
• Is Part Of: Journal of nanomaterials. Volume 2017(2017)
• Publication Date: 2017-02-09
• Subjects: Nanostructured materials -- Periodicals; Nanotechnology -- Periodicals; Nanomatériaux; Nanostructured materials; Nanotechnology; Nanostructures; Nanotechnology; Periodicals; Fulltext; Internet Resources; Periodicals; 620.115
• DOI: 10.1155/2017/9768918
• Languages: English
• ISSNs: 1687-4110

Abstract

Abstract : The effect of the incorporation of N H 4 + into the CH3 N H 3 + sites of the tetragonal perovskite CH3 NH3 PbI3 is analysed. Also, how it affects the introduction of Cd 2+ cations into Pb 2+ sites for a perovskite with 25 at.% of N H 4 + is addressed. The incorporation of N H 4 + into perovskite leads to a dramatic loss of crystallinity and to the presence of other phases. Moreover, the NH4 PbI3 was not found. The less formation of perovskite when N H 4 + 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 with x = 0.5 and 0.75. For the sample with x = 1, a drastic increase of the band gap is obtained. Periodic-DFT calculations agree with the experimental structural tendency when N H 4 + is incorporated and the density of states analysis confirmed the experimental band gap. The perovskite with 25 at.% of N H 4 + 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.