The effect of organic cations on the electronic, optical and luminescence properties of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides

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The effect of organic cations on the electronic, optical and luminescence properties of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides. / Selivanov, N.I.; Rozhkova, Yu.A. ; Kevorkyants, R. ; Emeline, A.V. ; Bahnemann, D.W. .

In: Dalton Transactions, Vol. 49, No. 14, 14.04.2020, p. 4390-4403.

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

BibTeX

@article{3811f3096a7d40dbbc76f442014a9470,

title = "The effect of organic cations on the electronic, optical and luminescence properties of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides",

abstract = "We present a structural and optoelectronic study of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides. In contrast to the piperidinium and pyridinium species whose single inorganic chains [PbX 3 1-] n are separated by organic cations, the 3-hydroxypyridinium compound is characterized by double inorganic chains. According to DFT the valence and conduction bands of the piperidinium lead trihalides are composed of occupied p-orbitals of the halogen anions and unoccupied p-orbitals of the Pb 2+ cations. In contrast, the pyridinium species feature low-lying cationic energy levels formed from the cation's π∗-orbitals. Thus, electronic transitions between the cationic energy levels and valence bands require less energy than valence to conduction band transitions in the case of piperidinium lead trihalides. The presence of an OH group in the pyridinium ring leads to a bathochromic shift of the cationic energy levels resulting in a decreased energy of transitions from the cationic energy levels to the valence band. Electronic transitions predicted by DFT are observable in experimental optical absorption and luminescence spectra. This study paves the way for creation of 1D perovskite-like structures with desired optoelectronic properties. ",

keywords = "ONE-DIMENSIONAL CRYSTAL, X-RAY-DIFFRACTION, HALIDE PEROVSKITES, HYPERVALENT BOND, PHASE-TRANSITION, HYBRID, ABSORPTION",

author = "N.I. Selivanov and Yu.A. Rozhkova and R. Kevorkyants and A.V. Emeline and D.W. Bahnemann",

note = "Publisher Copyright: This journal is {\textcopyright} 2020 The Royal Society of Chemistry.",

year = "2020",

month = apr,

day = "14",

doi = "10.1039/c9dt04543k",

language = "English",

volume = "49",

pages = "4390--4403",

journal = "Dalton Transactions",

issn = "1477-9226",

publisher = "Royal Society of Chemistry",

number = "14",

}

RIS

TY - JOUR

T1 - The effect of organic cations on the electronic, optical and luminescence properties of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides

AU - Selivanov, N.I.

AU - Rozhkova, Yu.A.

AU - Kevorkyants, R.

AU - Emeline, A.V.

AU - Bahnemann, D.W.

PY - 2020/4/14

Y1 - 2020/4/14

N2 - We present a structural and optoelectronic study of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides. In contrast to the piperidinium and pyridinium species whose single inorganic chains [PbX 3 1-] n are separated by organic cations, the 3-hydroxypyridinium compound is characterized by double inorganic chains. According to DFT the valence and conduction bands of the piperidinium lead trihalides are composed of occupied p-orbitals of the halogen anions and unoccupied p-orbitals of the Pb 2+ cations. In contrast, the pyridinium species feature low-lying cationic energy levels formed from the cation's π∗-orbitals. Thus, electronic transitions between the cationic energy levels and valence bands require less energy than valence to conduction band transitions in the case of piperidinium lead trihalides. The presence of an OH group in the pyridinium ring leads to a bathochromic shift of the cationic energy levels resulting in a decreased energy of transitions from the cationic energy levels to the valence band. Electronic transitions predicted by DFT are observable in experimental optical absorption and luminescence spectra. This study paves the way for creation of 1D perovskite-like structures with desired optoelectronic properties.

AB - We present a structural and optoelectronic study of 1D piperidinium, pyridinium, and 3-hydroxypyridinium lead trihalides. In contrast to the piperidinium and pyridinium species whose single inorganic chains [PbX 3 1-] n are separated by organic cations, the 3-hydroxypyridinium compound is characterized by double inorganic chains. According to DFT the valence and conduction bands of the piperidinium lead trihalides are composed of occupied p-orbitals of the halogen anions and unoccupied p-orbitals of the Pb 2+ cations. In contrast, the pyridinium species feature low-lying cationic energy levels formed from the cation's π∗-orbitals. Thus, electronic transitions between the cationic energy levels and valence bands require less energy than valence to conduction band transitions in the case of piperidinium lead trihalides. The presence of an OH group in the pyridinium ring leads to a bathochromic shift of the cationic energy levels resulting in a decreased energy of transitions from the cationic energy levels to the valence band. Electronic transitions predicted by DFT are observable in experimental optical absorption and luminescence spectra. This study paves the way for creation of 1D perovskite-like structures with desired optoelectronic properties.

KW - ONE-DIMENSIONAL CRYSTAL

KW - X-RAY-DIFFRACTION

KW - HALIDE PEROVSKITES

KW - HYPERVALENT BOND

KW - PHASE-TRANSITION

KW - HYBRID

KW - ABSORPTION

UR - http://www.scopus.com/inward/record.url?scp=85083041867&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/bf955824-0513-32f3-acde-fdfba3647a7c/

U2 - 10.1039/c9dt04543k

DO - 10.1039/c9dt04543k

M3 - Article

VL - 49

SP - 4390

EP - 4403

JO - Dalton Transactions

JF - Dalton Transactions

SN - 1477-9226

IS - 14

ER -

ID: 53481735