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Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite

DOI: 10.1021/acs.inorgchem.7b00395 DOI Help

Authors: Andreas Kaltzoglou (National Center for Scientific Research “Demokritos”) , Constantinos C. Stoumpos (Northwestern University) , Athanassios G. Kontos (National Center for Scientific Research “Demokritos”) , Georgios K. Manolis (National Center for Scientific Research “Demokritos”) , Kyriakos Papadopoulos (National Center for Scientific Research “Demokritos”) , Kyriaki G. Papadokostaki (National Center for Scientific Research “Demokritos”) , Vasilis Psycharis (National Center for Scientific Research “Demokritos”) , Chiu Tang (Diamond Light Source) , Young-kwang Jung (Yonsei University) , Aron Walsh (Yonsei University; Imperial College London) , Mercouri G. Kanatzidis (Northwestern University) , Polycarpos Falaras (National Center for Scientific Research “Demokritos”)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Inorganic Chemistry

State: Published (Approved)
Published: May 2017
Diamond Proposal Number(s): 15464

Abstract: 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.

Subject Areas: Chemistry, Materials, Energy


Instruments: I11-High Resolution Powder Diffraction

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