Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite

Andreas Kaltzoglou, Constantinos C. Stoumpos, Athanassios G. Kontos, Georgios K. Manolis, Kyriakos Papadopoulos, Kyriaki G. Papadokostaki, Vasilis Psycharis, Chiu C. Tang, Young Kwang Jung, Aron Walsh, Mercouri G. Kanatzidis, Polycarpos Falaras

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We report on the synthesis, characterization, and optoelectronic properties of the novel trimethylsulfonium lead triiodide perovskite, (CH3)3SPbI3. At room temperature, the air-stable compound adopts a hexagonal crystal structure with a 1D network of face-sharing [PbI6] octahedra along the c axis. UV-vis reflectance spectroscopy on a pressed pellet revealed a band gap of 3.1 eV, in agreement with first-principles calculations, which show a small separation between direct and indirect band gaps. Electrical resistivity measurements on single crystals indicated that the compound behaves as a semiconductor. According to multi-temperature single-crystal X-ray diffraction, synchrotron powder X-ray diffraction, Raman spectroscopy, and differential scanning calorimetry, two fully reversible structural phase transitions occur at −5 and ca. −100 °C with reduction of the unit cell symmetry to monoclinic as temperature decreases. The role of the trimethylsulfonium cation regarding the chemical stability and optoelectronic properties of the new compound is discussed in comparison with APbI3 (A = Cs, methylammonium, and formamidinium cation), which are most commonly used in perovskite solar cells.

Original languageEnglish
Pages (from-to)6302-6309
Number of pages8
JournalInorganic Chemistry
Issue number11
StatePublished - 5 Jun 2017

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© 2017 American Chemical Society.


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