The DFT investigations of the electron injection in hydrazone-based sensitizers

Handle URI:
http://hdl.handle.net/10754/599894
Title:
The DFT investigations of the electron injection in hydrazone-based sensitizers
Authors:
Al-Sehemi, Abdullah G.; Irfan, Ahmad; Asiri, Abdullah M.
Abstract:
Quantum chemical calculations were carried out by using density functional theory and time-dependant density functional theory at B3LYP/6-31G(d) and TD-B3LYP/6-31G(d) level of theories. The absorption spectra have been computed with and without solvent. The calculated absorption spectra in ethanol, acetonitrile, and methanol are in good agreement with experimental evidences. The absorption spectra are red shifted compared to System1. On the basis of electron injection and electronic coupling constant, we have shed light on the nature of different sensitizers. The coplanarity between the benzene near anchoring group having LUMO and the bridge (N-N) is broken in System6 and System7 that would hamper the recombination process. The electron injection of System2-System10 is superior to System1. The highest electronic coupling constant has been observed for System6 that followed the System7 and System8. The light-harvesting efficiency of all the sensitizers enlarged in acetonitrile and ethanol. The long-range-corrected functional (LC-BLYP), Coulomb-attenuating method (CAM-B3LYP), and BH and HLYP functional underestimate the excitation energies while B3LYP is good to reproduce the experimental data. Moreover, we have investigated the effect of cyanoacetic acid as anchoring group on the electron injection. © 2012 Springer-Verlag.
Citation:
Al-Sehemi AG, Irfan A, Asiri AM (2012) The DFT investigations of the electron injection in hydrazone-based sensitizers. Theoretical Chemistry Accounts 131. Available: http://dx.doi.org/10.1007/s00214-012-1199-6.
Publisher:
Springer Nature
Journal:
Theoretical Chemistry Accounts
KAUST Grant Number:
08-NAN155-7
Issue Date:
Mar-2012
DOI:
10.1007/s00214-012-1199-6
Type:
Article
ISSN:
1432-881X; 1432-2234
Sponsors:
The present work has been carried out under project No. 08-NAN155-7 funded by KAUST (King Abdulaziz City for Science and Technology) through the Long Term Comprehensive National Plan for Science, Technology and Innovation program.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorAl-Sehemi, Abdullah G.en
dc.contributor.authorIrfan, Ahmaden
dc.contributor.authorAsiri, Abdullah M.en
dc.date.accessioned2016-02-28T06:31:52Zen
dc.date.available2016-02-28T06:31:52Zen
dc.date.issued2012-03en
dc.identifier.citationAl-Sehemi AG, Irfan A, Asiri AM (2012) The DFT investigations of the electron injection in hydrazone-based sensitizers. Theoretical Chemistry Accounts 131. Available: http://dx.doi.org/10.1007/s00214-012-1199-6.en
dc.identifier.issn1432-881Xen
dc.identifier.issn1432-2234en
dc.identifier.doi10.1007/s00214-012-1199-6en
dc.identifier.urihttp://hdl.handle.net/10754/599894en
dc.description.abstractQuantum chemical calculations were carried out by using density functional theory and time-dependant density functional theory at B3LYP/6-31G(d) and TD-B3LYP/6-31G(d) level of theories. The absorption spectra have been computed with and without solvent. The calculated absorption spectra in ethanol, acetonitrile, and methanol are in good agreement with experimental evidences. The absorption spectra are red shifted compared to System1. On the basis of electron injection and electronic coupling constant, we have shed light on the nature of different sensitizers. The coplanarity between the benzene near anchoring group having LUMO and the bridge (N-N) is broken in System6 and System7 that would hamper the recombination process. The electron injection of System2-System10 is superior to System1. The highest electronic coupling constant has been observed for System6 that followed the System7 and System8. The light-harvesting efficiency of all the sensitizers enlarged in acetonitrile and ethanol. The long-range-corrected functional (LC-BLYP), Coulomb-attenuating method (CAM-B3LYP), and BH and HLYP functional underestimate the excitation energies while B3LYP is good to reproduce the experimental data. Moreover, we have investigated the effect of cyanoacetic acid as anchoring group on the electron injection. © 2012 Springer-Verlag.en
dc.description.sponsorshipThe present work has been carried out under project No. 08-NAN155-7 funded by KAUST (King Abdulaziz City for Science and Technology) through the Long Term Comprehensive National Plan for Science, Technology and Innovation program.en
dc.publisherSpringer Natureen
dc.subjectAbsorptionen
dc.subjectDensity functional theoryen
dc.subjectDye-sensitized solar cellsen
dc.subjectElectron injectionen
dc.subjectTime-dependant density functional theoryen
dc.titleThe DFT investigations of the electron injection in hydrazone-based sensitizersen
dc.typeArticleen
dc.identifier.journalTheoretical Chemistry Accountsen
dc.contributor.institutionKing Khalid University, Abha, Saudi Arabiaen
dc.contributor.institutionKing Abdulaziz University, Jeddah, Saudi Arabiaen
kaust.grant.number08-NAN155-7en
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