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

Research output: Contribution to journalArticle

10 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)6302-6309
Number of pages8
JournalInorganic Chemistry
Volume56
Issue number11
DOIs
Publication statusPublished - Jun 5 2017

Fingerprint

halides
cations
Optoelectronic devices
Cations
air
single crystals
Energy gap
Air
diffraction
pellets
Single crystals
synchrotrons
x rays
heat measurement
Raman spectroscopy
solar cells
Chemical stability
Synchrotrons
reflectance
X ray powder diffraction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

Kaltzoglou, A., Stoumpos, C. C., Kontos, A. G., Manolis, G. K., Papadopoulos, K., Papadokostaki, K. G., ... Falaras, P. (2017). Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite. Inorganic Chemistry, 56(11), 6302-6309. https://doi.org/10.1021/acs.inorgchem.7b00395

Trimethylsulfonium Lead Triiodide : An Air-Stable Hybrid Halide Perovskite. / Kaltzoglou, Andreas; Stoumpos, Constantinos C.; Kontos, Athanassios G.; Manolis, Georgios K.; Papadopoulos, Kyriakos; Papadokostaki, Kyriaki G.; Psycharis, Vasilis; Tang, Chiu C.; Jung, Young Kwang; Walsh, Aron; Kanatzidis, Mercouri G; Falaras, Polycarpos.

In: Inorganic Chemistry, Vol. 56, No. 11, 05.06.2017, p. 6302-6309.

Research output: Contribution to journalArticle

Kaltzoglou, A, Stoumpos, CC, Kontos, AG, Manolis, GK, Papadopoulos, K, Papadokostaki, KG, Psycharis, V, Tang, CC, Jung, YK, Walsh, A, Kanatzidis, MG & Falaras, P 2017, 'Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite', Inorganic Chemistry, vol. 56, no. 11, pp. 6302-6309. https://doi.org/10.1021/acs.inorgchem.7b00395
Kaltzoglou A, Stoumpos CC, Kontos AG, Manolis GK, Papadopoulos K, Papadokostaki KG et al. Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite. Inorganic Chemistry. 2017 Jun 5;56(11):6302-6309. https://doi.org/10.1021/acs.inorgchem.7b00395
Kaltzoglou, Andreas ; Stoumpos, Constantinos C. ; Kontos, Athanassios G. ; Manolis, Georgios K. ; Papadopoulos, Kyriakos ; Papadokostaki, Kyriaki G. ; Psycharis, Vasilis ; Tang, Chiu C. ; Jung, Young Kwang ; Walsh, Aron ; Kanatzidis, Mercouri G ; Falaras, Polycarpos. / Trimethylsulfonium Lead Triiodide : An Air-Stable Hybrid Halide Perovskite. In: Inorganic Chemistry. 2017 ; Vol. 56, No. 11. pp. 6302-6309.
@article{880a23a7d3e34a2db4ec75de6a42da5a,
title = "Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite",
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.",
author = "Andreas Kaltzoglou and Stoumpos, {Constantinos C.} and Kontos, {Athanassios G.} and Manolis, {Georgios K.} and Kyriakos Papadopoulos and Papadokostaki, {Kyriaki G.} and Vasilis Psycharis and Tang, {Chiu C.} and Jung, {Young Kwang} and Aron Walsh and Kanatzidis, {Mercouri G} and Polycarpos Falaras",
year = "2017",
month = "6",
day = "5",
doi = "10.1021/acs.inorgchem.7b00395",
language = "English",
volume = "56",
pages = "6302--6309",
journal = "Inorganic Chemistry",
issn = "0020-1669",
publisher = "American Chemical Society",
number = "11",

}

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

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

UR - http://www.scopus.com/inward/citedby.url?scp=85020296419&partnerID=8YFLogxK

U2 - 10.1021/acs.inorgchem.7b00395

DO - 10.1021/acs.inorgchem.7b00395

M3 - Article

AN - SCOPUS:85020296419

VL - 56

SP - 6302

EP - 6309

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 11

ER -