On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells

On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells

The possibility of achieving many electrons per absorbed photon of sufficient energy by quantum dots (QDs) drives the motivation to build high performance quantum dot solar cells (QDSCs). Although performance of dye-sensitized solar cells (DSCs), with similar device configuration as that of QDSCs, h...

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Main Authors: Saifful Kamaluddin, Muzakir, Rajan, Jose, Nabilah, Alias, M. M., Yusoff
Format: Article
Language:English
Published: Royal Society of Chemistry 2013
Subjects:
QD Chemistry
QC Physics
Online Access:http://umpir.ump.edu.my/id/eprint/5086/
http://umpir.ump.edu.my/id/eprint/5086/
http://umpir.ump.edu.my/id/eprint/5086/
http://umpir.ump.edu.my/id/eprint/5086/1/PCCP_Paper.pdf
id ump-5086
recordtype eprints
spelling ump-50862018-10-03T08:54:55Z http://umpir.ump.edu.my/id/eprint/5086/ On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells Saifful Kamaluddin, Muzakir Rajan, Jose Nabilah, Alias M. M., Yusoff QD Chemistry QC Physics The possibility of achieving many electrons per absorbed photon of sufficient energy by quantum dots (QDs) drives the motivation to build high performance quantum dot solar cells (QDSCs). Although performance of dye-sensitized solar cells (DSCs), with similar device configuration as that of QDSCs, has significantly improved in the last two decades QDSCs are yet to demonstrate impressive device performances despite the remarkable features of QDs as light harvesters. We investigated the fundamental differences in the optical properties of QDs and dyes using DFT calculations to get insights on the inferior performance of QDSCs. The CdSe QDs and the ruthenium bipyridyl dicarboxylic acid dye (N3) were used as typical examples in this study. Based on a generalized equation of state correlating material properties and photoconversion efficiency, we calculated ground and excited state properties of these absorbers at the B3LYP/lanl2dz level of DFT and analyzed them on the basis of the device performance. Five missing links have been identified in the study which provides numerous insights into building high efficiency QDSCs. They are (i) fundamental differences in the emitting states of the QDs in the strong and weak confinement regimes were observed, which explained successfully the performance differences; (ii) the crucial role of bifunctional ligands that bind the QDs and the photo-electrode was identified; in most cases use of bifunctional ligands does not lead to a QD enabled widening of the absorption of the photo-electrode; (iii) wide QDs size distribution further hinders efficient electron injections; (iv) wide absorption cross-section of QDs favours photon harvesting; and (v) the role of redox potential of the electrolyte in the QD reduction process. Royal Society of Chemistry 2013-08-08 Article PeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/5086/1/PCCP_Paper.pdf Saifful Kamaluddin, Muzakir and Rajan, Jose and Nabilah, Alias and M. M., Yusoff (2013) On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells. Physical Chemistry Chemical Physics, 15 (38). pp. 16275-16285. ISSN 1463-9076 (print), 1463-9084 (online) http://dx.doi.org/10.1039/C3CP52858H DOI: 10.1039/C3CP52858H
repository_type Digital Repository
institution_category Local University
institution Universiti Malaysia Pahang
building UMP Institutional Repository
collection Online Access
language English
topic QD Chemistry
QC Physics
spellingShingle QD Chemistry
QC Physics
Saifful Kamaluddin, Muzakir
Rajan, Jose
Nabilah, Alias
M. M., Yusoff
On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells
description The possibility of achieving many electrons per absorbed photon of sufficient energy by quantum dots (QDs) drives the motivation to build high performance quantum dot solar cells (QDSCs). Although performance of dye-sensitized solar cells (DSCs), with similar device configuration as that of QDSCs, has significantly improved in the last two decades QDSCs are yet to demonstrate impressive device performances despite the remarkable features of QDs as light harvesters. We investigated the fundamental differences in the optical properties of QDs and dyes using DFT calculations to get insights on the inferior performance of QDSCs. The CdSe QDs and the ruthenium bipyridyl dicarboxylic acid dye (N3) were used as typical examples in this study. Based on a generalized equation of state correlating material properties and photoconversion efficiency, we calculated ground and excited state properties of these absorbers at the B3LYP/lanl2dz level of DFT and analyzed them on the basis of the device performance. Five missing links have been identified in the study which provides numerous insights into building high efficiency QDSCs. They are (i) fundamental differences in the emitting states of the QDs in the strong and weak confinement regimes were observed, which explained successfully the performance differences; (ii) the crucial role of bifunctional ligands that bind the QDs and the photo-electrode was identified; in most cases use of bifunctional ligands does not lead to a QD enabled widening of the absorption of the photo-electrode; (iii) wide QDs size distribution further hinders efficient electron injections; (iv) wide absorption cross-section of QDs favours photon harvesting; and (v) the role of redox potential of the electrolyte in the QD reduction process.
format Article
author Saifful Kamaluddin, Muzakir
Rajan, Jose
Nabilah, Alias
M. M., Yusoff
author_facet Saifful Kamaluddin, Muzakir
Rajan, Jose
Nabilah, Alias
M. M., Yusoff
author_sort Saifful Kamaluddin, Muzakir
title On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells
title_short On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells
title_full On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells
title_fullStr On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells
title_full_unstemmed On the Missing Links in Quantum Dot Solar Cells: a DFT Study on Fluorophore Oxidation and Reduction Processes in Sensitized Solar Cells
title_sort on the missing links in quantum dot solar cells: a dft study on fluorophore oxidation and reduction processes in sensitized solar cells
publisher Royal Society of Chemistry
publishDate 2013
url http://umpir.ump.edu.my/id/eprint/5086/
http://umpir.ump.edu.my/id/eprint/5086/
http://umpir.ump.edu.my/id/eprint/5086/
http://umpir.ump.edu.my/id/eprint/5086/1/PCCP_Paper.pdf
first_indexed 2023-09-18T22:00:14Z
last_indexed 2023-09-18T22:00:14Z
_version_ 1777414348996608000

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