Details
| Original language | English |
|---|---|
| Pages (from-to) | 16313-16319 |
| Number of pages | 7 |
| Journal | Dalton transactions |
| Volume | 47 |
| Issue number | 45 |
| Publication status | Published - 2018 |
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.
ASJC Scopus subject areas
- Chemistry(all)
- Inorganic Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Dalton transactions, Vol. 47, No. 45, 2018, p. 16313-16319.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Pyridinium lead tribromide and pyridinium lead triiodide: 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.
N1 - © The Royal Society of Chemistry 2018
PY - 2018
Y1 - 2018
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.
UR - http://www.scopus.com/inward/record.url?scp=85056924869&partnerID=8YFLogxK
U2 - 10.1039/c8dt03041c
DO - 10.1039/c8dt03041c
M3 - Article
VL - 47
SP - 16313
EP - 16319
JO - Dalton transactions
JF - Dalton transactions
SN - 1477-9226
IS - 45
ER -