Revealing the role of Pb2+ in the stability of organic–inorganic hybrid perovskite CH3NH3Pb1−xCdxI3: an experimental and theoretical study

• DOI: 10.1039/c5cp04009d
• Publication Date: 2015-08-12T14:01:52Z
• Authors: Javier Navas; Antonio Sánchez-C...; Juan Jesús Gallardo; Elisa I. Martín; Norge C. Hernández; Rodrigo Alcántara; Concha Fernández-...; Joaquín Martín-Ca...
• Keywords: 02 engineering and technology; 0210 nano-technology; 01 natural sciences; 0104 chemical sciences; 3. Good health

This paper presents the synthesis of organic-inorganic hybrid perovskite CH3NH3Pb1-xCdxI3. The effect incorporating Cd(2+) or Pb(2+) on stability structure was analysed from a theoretical and experimental viewpoint. XRD results showed that tetragonal formed for x values up to 0.5, which seems indicate presence considerable amount is necessary stabilise structure. In turn, UV-Vis spectroscopy how led reduction in optical band gap 9% CH3NH3Pb0.5Cd0.5I3 with regard MAPbI3 Moreover, periodic-DFT calculations were performed understand increased concentration Cd structural electronic properties perovskites. analysis both ELF non-covalent interaction (NCI) index show important role played by ions stabilizing this kind structures. Finally, DOS confirmed obtained using spectroscopy. decreased as increased.