Staff View: Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells

Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells

Dye is the key to the efficiency of harvesting solar energy in dye-sensitized solar cells (DSSCs). The dye performances such as light absorption, electron injection, and electron regeneration depend on the dye molecule structure. To predict it, one needs to compute the optimized molecule geometry, H...

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Main Authors:	Faiz, Mohamad Rodhi, Denny Widhiyanuriyawan, Denny Widhiyanuriyawan, Eko Siswanto, Eko Siswanto, Abdul Razak, Fazira Ilyana, I Nyoman Gede Wardana, I Nyoman Gede Wardana
Format:	Article
Published:	Scientific Route 2022
Subjects:	QD Chemistry
Online Access:	http://eprints.utm.my/104618/ http://dx.doi.org/10.21303/2461-4262.2022.002519
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spelling	my.utm.1046182024-02-21T08:32:25Z http://eprints.utm.my/104618/ Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells Faiz, Mohamad Rodhi Denny Widhiyanuriyawan, Denny Widhiyanuriyawan Eko Siswanto, Eko Siswanto Abdul Razak, Fazira Ilyana I Nyoman Gede Wardana, I Nyoman Gede Wardana QD Chemistry Dye is the key to the efficiency of harvesting solar energy in dye-sensitized solar cells (DSSCs). The dye performances such as light absorption, electron injection, and electron regeneration depend on the dye molecule structure. To predict it, one needs to compute the optimized molecule geometry, HOMO level, LUMO level, electron density distribution, energy gaps, and dipole moment in the ground and excited state. Chlorophyll-related chlorin and porphyrin, as well as their ?2O,O’ complexes with Fe(II/III), were investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) computations using the B3LYP method and def2-TZVP basis set. NPA charges also were calculated to know the valence of the metal cations exactly. In general, the calculations show that the metal cations introduced occupied d orbitals with lower oxidation potentials than the chlorophyll ligand orbitals, which are responsible for the emergence of additional absorption bands. The states result in effective band broadening and the redshift of spectrum absorbance that is expected to improve DSSC performance. Another requirement that has to be possessed is the ability of electron regeneration, electron injection, and dipole moment. The Fe(II) complex has fulfilled these requirements, but not the Fe(III) complex due to having a low electron injection capability. However, this work has shown that Fe(III) complex exhibits a non-innocence ligand. It results in trivalent to divalent state change, in the appearance of a ligand radical cation, an extra hole, and a broader absorption spectrum. It also can affect its other electronic properties, such as electron injection capability. Thus, it can be considered an attractive candidate for the sensitizer in DSSCs. Scientific Route 2022 Article PeerReviewed Faiz, Mohamad Rodhi and Denny Widhiyanuriyawan, Denny Widhiyanuriyawan and Eko Siswanto, Eko Siswanto and Abdul Razak, Fazira Ilyana and I Nyoman Gede Wardana, I Nyoman Gede Wardana (2022) Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells. EUREKA, Physics and EngineeringVolume , Issue , Pages -, 2022 (4). pp. 3-15. ISSN 2461-4254 http://dx.doi.org/10.21303/2461-4262.2022.002519 DOI : 10.21303/2461-4262.2022.002519
institution	Universiti Teknologi Malaysia
building	UTM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Malaysia
content_source	UTM Institutional Repository
url_provider	http://eprints.utm.my/
topic	QD Chemistry
spellingShingle	QD Chemistry Faiz, Mohamad Rodhi Denny Widhiyanuriyawan, Denny Widhiyanuriyawan Eko Siswanto, Eko Siswanto Abdul Razak, Fazira Ilyana I Nyoman Gede Wardana, I Nyoman Gede Wardana Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells
description	Dye is the key to the efficiency of harvesting solar energy in dye-sensitized solar cells (DSSCs). The dye performances such as light absorption, electron injection, and electron regeneration depend on the dye molecule structure. To predict it, one needs to compute the optimized molecule geometry, HOMO level, LUMO level, electron density distribution, energy gaps, and dipole moment in the ground and excited state. Chlorophyll-related chlorin and porphyrin, as well as their ?2O,O’ complexes with Fe(II/III), were investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) computations using the B3LYP method and def2-TZVP basis set. NPA charges also were calculated to know the valence of the metal cations exactly. In general, the calculations show that the metal cations introduced occupied d orbitals with lower oxidation potentials than the chlorophyll ligand orbitals, which are responsible for the emergence of additional absorption bands. The states result in effective band broadening and the redshift of spectrum absorbance that is expected to improve DSSC performance. Another requirement that has to be possessed is the ability of electron regeneration, electron injection, and dipole moment. The Fe(II) complex has fulfilled these requirements, but not the Fe(III) complex due to having a low electron injection capability. However, this work has shown that Fe(III) complex exhibits a non-innocence ligand. It results in trivalent to divalent state change, in the appearance of a ligand radical cation, an extra hole, and a broader absorption spectrum. It also can affect its other electronic properties, such as electron injection capability. Thus, it can be considered an attractive candidate for the sensitizer in DSSCs.
format	Article
author	Faiz, Mohamad Rodhi Denny Widhiyanuriyawan, Denny Widhiyanuriyawan Eko Siswanto, Eko Siswanto Abdul Razak, Fazira Ilyana I Nyoman Gede Wardana, I Nyoman Gede Wardana
author_facet	Faiz, Mohamad Rodhi Denny Widhiyanuriyawan, Denny Widhiyanuriyawan Eko Siswanto, Eko Siswanto Abdul Razak, Fazira Ilyana I Nyoman Gede Wardana, I Nyoman Gede Wardana
author_sort	Faiz, Mohamad Rodhi
title	Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells
title_short	Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells
title_full	Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells
title_fullStr	Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells
title_full_unstemmed	Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells
title_sort	theoretical approach for fe(ii/iii) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells
publisher	Scientific Route
publishDate	2022
url	http://eprints.utm.my/104618/ http://dx.doi.org/10.21303/2461-4262.2022.002519
_version_	1792147886458273792
score	13.211869

Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells

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