TY - JOUR
T1 - Trimethylsulfonium Lead Triiodide
T2 - An Air-Stable Hybrid Halide Perovskite
AU - Kaltzoglou, Andreas
AU - Stoumpos, Constantinos C.
AU - Kontos, Athanassios G.
AU - Manolis, Georgios K.
AU - Papadopoulos, Kyriakos
AU - Papadokostaki, Kyriaki G.
AU - Psycharis, Vasilis
AU - Tang, Chiu C.
AU - Jung, Young Kwang
AU - Walsh, Aron
AU - Kanatzidis, Mercouri G.
AU - Falaras, Polycarpos
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/6/5
Y1 - 2017/6/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85020296419&partnerID=8YFLogxK
U2 - 10.1021/acs.inorgchem.7b00395
DO - 10.1021/acs.inorgchem.7b00395
M3 - Article
C2 - 28509542
AN - SCOPUS:85020296419
SN - 0020-1669
VL - 56
SP - 6302
EP - 6309
JO - Inorganic Chemistry
JF - Inorganic Chemistry
IS - 11
ER -