Pyridinium lead tribromide and pyridinium lead triiodide: quasi-one-dimensional perovskites with an optically active aromatic π-system

N. I. Selivanov, A. A. Murashkina, R. Kevorkyants, A. V. Emeline, D. W. Bahnemann

Результат исследований: Научные публикации в периодических изданияхстатья

3 Цитирования (Scopus)

Выдержка

Two novel hybrid organic-inorganic perovskites, pyridinium lead tribromide and pyridinium lead triiodide, are prepared. Based on the XRD data, we find that the compounds are quasi-one-dimensional crystals of Pna21 symmetry. DFT calculations demonstrate that the valence band of the new compounds is comprised of the occupied p-orbitals of the halogen anions, while their conduction bands CB and CB + 1 are composed mainly of the unoccupied π-orbitals of the aromatic pyridinium rings. The computed DOS matches well with the recorded XPS spectra. The pyridinium lead tribromide and pyridinium lead triiodide absorption peaks derived from the experimental DRS are located at ∼3.1 eV and ∼2.4 eV, respectively. An agreement between the experimentally and theoretically predicted absorption spectra is found. The synthesized compounds extend the range of quasi-one-dimensional organometallic perovskites suitable for optical and possibly electronic applications.

Язык оригиналаанглийский
Страницы (с-по)16313-16319
Число страниц7
ЖурналDalton transactions (Cambridge, England : 2003)
Том47
Номер выпуска45
DOI
СостояниеОпубликовано - 22 ноя 2018

Отпечаток

DOS
Halogens
Crystal symmetry
Organometallics
Valence bands
Conduction bands
Discrete Fourier transforms
Anions
Absorption spectra
X ray photoelectron spectroscopy
Crystals
Lead

Предметные области Scopus

  • Неорганическая химия

Цитировать

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abstract = "Two novel hybrid organic-inorganic perovskites, pyridinium lead tribromide and pyridinium lead triiodide, are prepared. Based on the XRD data, we find that the compounds are quasi-one-dimensional crystals of Pna21 symmetry. DFT calculations demonstrate that the valence band of the new compounds is comprised of the occupied p-orbitals of the halogen anions, while their conduction bands CB and CB + 1 are composed mainly of the unoccupied π-orbitals of the aromatic pyridinium rings. The computed DOS matches well with the recorded XPS spectra. The pyridinium lead tribromide and pyridinium lead triiodide absorption peaks derived from the experimental DRS are located at ∼3.1 eV and ∼2.4 eV, respectively. An agreement between the experimentally and theoretically predicted absorption spectra is found. The synthesized compounds extend the range of quasi-one-dimensional organometallic perovskites suitable for optical and possibly electronic applications.",
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Pyridinium lead tribromide and pyridinium lead triiodide : quasi-one-dimensional perovskites with an optically active aromatic π-system. / Selivanov, N. I.; Murashkina, A. A.; Kevorkyants, R.; Emeline, A. V.; Bahnemann, D. W.

В: Dalton transactions (Cambridge, England : 2003), Том 47, № 45, 22.11.2018, стр. 16313-16319.

Результат исследований: Научные публикации в периодических изданияхстатья

TY - JOUR

T1 - Pyridinium lead tribromide and pyridinium lead triiodide

T2 - quasi-one-dimensional perovskites with an optically active aromatic π-system

AU - Selivanov, N. I.

AU - Murashkina, A. A.

AU - Kevorkyants, R.

AU - Emeline, A. V.

AU - Bahnemann, D. W.

PY - 2018/11/22

Y1 - 2018/11/22

N2 - Two novel hybrid organic-inorganic perovskites, pyridinium lead tribromide and pyridinium lead triiodide, are prepared. Based on the XRD data, we find that the compounds are quasi-one-dimensional crystals of Pna21 symmetry. DFT calculations demonstrate that the valence band of the new compounds is comprised of the occupied p-orbitals of the halogen anions, while their conduction bands CB and CB + 1 are composed mainly of the unoccupied π-orbitals of the aromatic pyridinium rings. The computed DOS matches well with the recorded XPS spectra. The pyridinium lead tribromide and pyridinium lead triiodide absorption peaks derived from the experimental DRS are located at ∼3.1 eV and ∼2.4 eV, respectively. An agreement between the experimentally and theoretically predicted absorption spectra is found. The synthesized compounds extend the range of quasi-one-dimensional organometallic perovskites suitable for optical and possibly electronic applications.

AB - Two novel hybrid organic-inorganic perovskites, pyridinium lead tribromide and pyridinium lead triiodide, are prepared. Based on the XRD data, we find that the compounds are quasi-one-dimensional crystals of Pna21 symmetry. DFT calculations demonstrate that the valence band of the new compounds is comprised of the occupied p-orbitals of the halogen anions, while their conduction bands CB and CB + 1 are composed mainly of the unoccupied π-orbitals of the aromatic pyridinium rings. The computed DOS matches well with the recorded XPS spectra. The pyridinium lead tribromide and pyridinium lead triiodide absorption peaks derived from the experimental DRS are located at ∼3.1 eV and ∼2.4 eV, respectively. An agreement between the experimentally and theoretically predicted absorption spectra is found. The synthesized compounds extend the range of quasi-one-dimensional organometallic perovskites suitable for optical and possibly electronic applications.

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