Synthesis, characterization and optoelectronic properties of chemically stable (CH3)3SPbI3−xBrx and (CH3)3SPbI3−xClx (x = 0, 1, 2, 3) perovskites

Andreas Kaltzoglou; Mohamed M. Elsenety; Ioannis Koutselas; Athanassios G. Kontos; Kyriakos Papadopoulos; Vassilis Psycharis; Catherine P. Raptopoulou; Dorothea Perganti; Thomas Stergiopoulos; Polycarpos Falaras

doi:10.1016/j.poly.2017.11.030

Synthesis, characterization and optoelectronic properties of chemically stable (CH₃)₃SPbI₃₋_xBr_x and (CH₃)₃SPbI₃₋_xCl_x (x = 0, 1, 2, 3) perovskites

Andreas Kaltzoglou^*
, Mohamed M. Elsenety
, Ioannis Koutselas
, Athanassios G. Kontos
, Kyriakos Papadopoulos
, Vassilis Psycharis
, Catherine P. Raptopoulou
, Dorothea Perganti
, Thomas Stergiopoulos
, Polycarpos Falaras

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

38 Scopus citations

Abstract

We report on the novel series of (CH₃)₃SPbI₃₋_xBr_x and (CH₃)₃SPbI₃₋_xCl_x (x = 0, 1, 2, 3) perovskite compounds. X-ray diffraction analysis shows that the solid solutions of (CH₃)₃SPbI₃₋_xBr_x (x = 0, 1, 2, 3) and (CH₃)₃SPbI₃₋_xCl_x (x = 0, 1, 2) crystallize in hexagonal symmetry (space group P6₃mc, No. 186) with 1D columns of face-sharing [PbX₆] octahedra. (CH₃)₃SPbCl₃ crystallizes in orthorhombic symmetry (space group Pnma, No. 62) forming 3D network of vertex- and face-sharing [PbCl₆] octahedra. Optical and vibrational properties were investigated using UV–vis reflectance, photoluminescence and Raman spectroscopy at room temperature. The compounds show high chemical stability in ambient air at temperatures up to 80 °C and under solar simulator, in contrast to the hygroscopic CH₃NH₃PbI₃ or CH(NH₂)₂PbI₃ that are commonly used in perovskite solar cells. First principles theoretical ab initio and efficient semiempirical extended Hückel calculations were performed to evaluate the energy band gap values, whose results are in good agreement with the experimentally determined values.

Original language	English
Pages (from-to)	67-73
Number of pages	7
Journal	Polyhedron
Volume	140
DOIs	https://doi.org/10.1016/j.poly.2017.11.030
State	Published - 8 Feb 2018
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2017 Elsevier Ltd

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Keywords

Ab initio calculations
Extended Hückel calculations
Luminescence
Perovskite
Sulfonium cation

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

Access to Document

10.1016/j.poly.2017.11.030

Cite this

Kaltzoglou, A., Elsenety, M. M., Koutselas, I., Kontos, A. G., Papadopoulos, K., Psycharis, V., Raptopoulou, C. P., Perganti, D., Stergiopoulos, T., & Falaras, P. (2018). Synthesis, characterization and optoelectronic properties of chemically stable (CH₃)₃SPbI₃₋_xBr_x and (CH₃)₃SPbI₃₋_xCl_x (x = 0, 1, 2, 3) perovskites. Polyhedron, 140, 67-73. https://doi.org/10.1016/j.poly.2017.11.030

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title = "Synthesis, characterization and optoelectronic properties of chemically stable (CH3)3SPbI3−xBrx and (CH3)3SPbI3−xClx (x = 0, 1, 2, 3) perovskites",

abstract = "We report on the novel series of (CH3)3SPbI3−xBrx and (CH3)3SPbI3−xClx (x = 0, 1, 2, 3) perovskite compounds. X-ray diffraction analysis shows that the solid solutions of (CH3)3SPbI3−xBrx (x = 0, 1, 2, 3) and (CH3)3SPbI3−xClx (x = 0, 1, 2) crystallize in hexagonal symmetry (space group P63mc, No. 186) with 1D columns of face-sharing [PbX6] octahedra. (CH3)3SPbCl3 crystallizes in orthorhombic symmetry (space group Pnma, No. 62) forming 3D network of vertex- and face-sharing [PbCl6] octahedra. Optical and vibrational properties were investigated using UV–vis reflectance, photoluminescence and Raman spectroscopy at room temperature. The compounds show high chemical stability in ambient air at temperatures up to 80 °C and under solar simulator, in contrast to the hygroscopic CH3NH3PbI3 or CH(NH2)2PbI3 that are commonly used in perovskite solar cells. First principles theoretical ab initio and efficient semiempirical extended H{\"u}ckel calculations were performed to evaluate the energy band gap values, whose results are in good agreement with the experimentally determined values.",

keywords = "Ab initio calculations, Extended H{\"u}ckel calculations, Luminescence, Perovskite, Sulfonium cation",

author = "Andreas Kaltzoglou and Elsenety, \{Mohamed M.\} and Ioannis Koutselas and Kontos, \{Athanassios G.\} and Kyriakos Papadopoulos and Vassilis Psycharis and Raptopoulou, \{Catherine P.\} and Dorothea Perganti and Thomas Stergiopoulos and Polycarpos Falaras",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier Ltd",

year = "2018",

month = feb,

day = "8",

doi = "10.1016/j.poly.2017.11.030",

language = "English",

volume = "140",

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Kaltzoglou, A, Elsenety, MM, Koutselas, I, Kontos, AG, Papadopoulos, K, Psycharis, V, Raptopoulou, CP, Perganti, D, Stergiopoulos, T & Falaras, P 2018, 'Synthesis, characterization and optoelectronic properties of chemically stable (CH₃)₃SPbI₃₋_xBr_x and (CH₃)₃SPbI₃₋_xCl_x (x = 0, 1, 2, 3) perovskites', Polyhedron, vol. 140, pp. 67-73. https://doi.org/10.1016/j.poly.2017.11.030

TY - JOUR

T1 - Synthesis, characterization and optoelectronic properties of chemically stable (CH3)3SPbI3−xBrx and (CH3)3SPbI3−xClx (x = 0, 1, 2, 3) perovskites

AU - Kaltzoglou, Andreas

AU - Elsenety, Mohamed M.

AU - Koutselas, Ioannis

AU - Kontos, Athanassios G.

AU - Papadopoulos, Kyriakos

AU - Psycharis, Vassilis

AU - Raptopoulou, Catherine P.

AU - Perganti, Dorothea

AU - Stergiopoulos, Thomas

AU - Falaras, Polycarpos

PY - 2018/2/8

Y1 - 2018/2/8

N2 - We report on the novel series of (CH3)3SPbI3−xBrx and (CH3)3SPbI3−xClx (x = 0, 1, 2, 3) perovskite compounds. X-ray diffraction analysis shows that the solid solutions of (CH3)3SPbI3−xBrx (x = 0, 1, 2, 3) and (CH3)3SPbI3−xClx (x = 0, 1, 2) crystallize in hexagonal symmetry (space group P63mc, No. 186) with 1D columns of face-sharing [PbX6] octahedra. (CH3)3SPbCl3 crystallizes in orthorhombic symmetry (space group Pnma, No. 62) forming 3D network of vertex- and face-sharing [PbCl6] octahedra. Optical and vibrational properties were investigated using UV–vis reflectance, photoluminescence and Raman spectroscopy at room temperature. The compounds show high chemical stability in ambient air at temperatures up to 80 °C and under solar simulator, in contrast to the hygroscopic CH3NH3PbI3 or CH(NH2)2PbI3 that are commonly used in perovskite solar cells. First principles theoretical ab initio and efficient semiempirical extended Hückel calculations were performed to evaluate the energy band gap values, whose results are in good agreement with the experimentally determined values.

AB - We report on the novel series of (CH3)3SPbI3−xBrx and (CH3)3SPbI3−xClx (x = 0, 1, 2, 3) perovskite compounds. X-ray diffraction analysis shows that the solid solutions of (CH3)3SPbI3−xBrx (x = 0, 1, 2, 3) and (CH3)3SPbI3−xClx (x = 0, 1, 2) crystallize in hexagonal symmetry (space group P63mc, No. 186) with 1D columns of face-sharing [PbX6] octahedra. (CH3)3SPbCl3 crystallizes in orthorhombic symmetry (space group Pnma, No. 62) forming 3D network of vertex- and face-sharing [PbCl6] octahedra. Optical and vibrational properties were investigated using UV–vis reflectance, photoluminescence and Raman spectroscopy at room temperature. The compounds show high chemical stability in ambient air at temperatures up to 80 °C and under solar simulator, in contrast to the hygroscopic CH3NH3PbI3 or CH(NH2)2PbI3 that are commonly used in perovskite solar cells. First principles theoretical ab initio and efficient semiempirical extended Hückel calculations were performed to evaluate the energy band gap values, whose results are in good agreement with the experimentally determined values.

KW - Ab initio calculations

KW - Extended Hückel calculations

KW - Luminescence

KW - Perovskite

KW - Sulfonium cation

UR - https://www.scopus.com/pages/publications/85038028887

U2 - 10.1016/j.poly.2017.11.030

DO - 10.1016/j.poly.2017.11.030

M3 - Article

AN - SCOPUS:85038028887

SN - 0277-5387

VL - 140

SP - 67

EP - 73

JO - Polyhedron

JF - Polyhedron

ER -

Synthesis, characterization and optoelectronic properties of chemically stable (CH3)3SPbI3−xBrx and (CH3)3SPbI3−xClx (x = 0, 1, 2, 3) perovskites