Molecular and Interfacial Calculations of Iron(II) Light Harvesters
(2016) In ChemSusChem 9(7). p.667-675- Abstract
Iron-carbene complexes show considerable promise as earth-abundant light-harvesters, and adsorption onto nanostructured TiO2 is a crucial step for developing solar energy applications. Intrinsic electron injection capabilities of such promising FeII N-heterocyclic complexes (Fe-NHC) to TiO2 are calculated here, and found to correlate well with recent experimental findings of highly efficient interfacial injection. First, we examine the special bonding characteristics of Fe-NHC light harvesters. The excited-state surfaces are examined using density functional theory (DFT) and time-dependent DFT (TD-DFT) to explore relaxed excited-state properties. Finally, by relaxing an Fe-NHC adsorbed on a... (More)
Iron-carbene complexes show considerable promise as earth-abundant light-harvesters, and adsorption onto nanostructured TiO2 is a crucial step for developing solar energy applications. Intrinsic electron injection capabilities of such promising FeII N-heterocyclic complexes (Fe-NHC) to TiO2 are calculated here, and found to correlate well with recent experimental findings of highly efficient interfacial injection. First, we examine the special bonding characteristics of Fe-NHC light harvesters. The excited-state surfaces are examined using density functional theory (DFT) and time-dependent DFT (TD-DFT) to explore relaxed excited-state properties. Finally, by relaxing an Fe-NHC adsorbed on a TiO2 nanocluster, we show favorable injection properties in terms of interfacial energy level alignment and electronic coupling suitable for efficient electron injection of excited electrons from the Fe complex into the TiO2 conduction band on ∼100 fs time scales.
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- author
- Fredin, Lisa A. LU ; Wärnmark, Kenneth LU ; Sundström, Villy LU and Persson, Petter LU
- organization
- publishing date
- 2016-04-07
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- density functional theory, photochemistry, potential energy surfaces, quantum chemistry, solar energy
- in
- ChemSusChem
- volume
- 9
- issue
- 7
- pages
- 9 pages
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- scopus:84961705010
- pmid:27010851
- wos:000374156200003
- ISSN
- 1864-5631
- DOI
- 10.1002/cssc.201600062
- language
- English
- LU publication?
- yes
- id
- 4f438e17-b69f-406c-a3b2-d2e9e75f537f
- date added to LUP
- 2016-07-18 14:51:51
- date last changed
- 2024-06-28 12:39:29
@article{4f438e17-b69f-406c-a3b2-d2e9e75f537f, abstract = {{<p>Iron-carbene complexes show considerable promise as earth-abundant light-harvesters, and adsorption onto nanostructured TiO<sub>2</sub> is a crucial step for developing solar energy applications. Intrinsic electron injection capabilities of such promising Fe<sup>II</sup> N-heterocyclic complexes (Fe-NHC) to TiO<sub>2</sub> are calculated here, and found to correlate well with recent experimental findings of highly efficient interfacial injection. First, we examine the special bonding characteristics of Fe-NHC light harvesters. The excited-state surfaces are examined using density functional theory (DFT) and time-dependent DFT (TD-DFT) to explore relaxed excited-state properties. Finally, by relaxing an Fe-NHC adsorbed on a TiO<sub>2</sub> nanocluster, we show favorable injection properties in terms of interfacial energy level alignment and electronic coupling suitable for efficient electron injection of excited electrons from the Fe complex into the TiO<sub>2</sub> conduction band on ∼100 fs time scales.</p>}}, author = {{Fredin, Lisa A. and Wärnmark, Kenneth and Sundström, Villy and Persson, Petter}}, issn = {{1864-5631}}, keywords = {{density functional theory; photochemistry; potential energy surfaces; quantum chemistry; solar energy}}, language = {{eng}}, month = {{04}}, number = {{7}}, pages = {{667--675}}, publisher = {{John Wiley & Sons Inc.}}, series = {{ChemSusChem}}, title = {{Molecular and Interfacial Calculations of Iron(II) Light Harvesters}}, url = {{http://dx.doi.org/10.1002/cssc.201600062}}, doi = {{10.1002/cssc.201600062}}, volume = {{9}}, year = {{2016}}, }