Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach
Abstract
Seven ‘lead’ dye-sensitizers from Tetrahydroquinoline (THQ) family were proposed and designed based on the structural attributes via quantitative-structure property relationship (QSPR) modeling. They were screened rationally through different computational approaches to explore their potential applications as photosensitizers for dye-sensitized solar cells (DSSCs). Compelling photophysical properties such as electron injection driving force, electron injection time, and dye regeneration were studied for the isolated dyes under the DFT and TD-DFT frameworks. Index of spatial extent (S, D, and Δq), the strength of charge transfer and separation along with the charge transfer process is explored. First principle approach including van der Waals density functional calculation of dye@TiO2 interface indicates that all of the designed dyes have optimal interfacial behavior. Bader charge analysis, partial density of state (PDOS), charge density and electrostatic potential difference calculation confirms that THQ7 and THQ9 are the most efficient dye-sensitizers. The other five designed dyes also possess the required properties to emerge as effective dye-sensitizers potentially better than those already utilized.
- Authors:
-
- Jackson State Univ., Jackson, MS (United States). Interdisciplinary Center for Nanotoxicity. Dept. of Chemistry, Physics and Atmospheric Sciences
- Publication Date:
- Research Org.:
- Jackson State Univ., Jackson, MS (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1499971
- Grant/Contract Number:
- SC0018322; OCI-1053575; DMR110088; DMR110013P
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 8; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 14 SOLAR ENERGY; theoretical chemistry; theory and computation
Citation Formats
Roy, Juganta K., Kar, Supratik, and Leszczynski, Jerzy. Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach. United States: N. p., 2018.
Web. doi:10.1038/s41598-018-29368-9.
Roy, Juganta K., Kar, Supratik, & Leszczynski, Jerzy. Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach. United States. https://doi.org/10.1038/s41598-018-29368-9
Roy, Juganta K., Kar, Supratik, and Leszczynski, Jerzy. 2018.
"Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach". United States. https://doi.org/10.1038/s41598-018-29368-9. https://www.osti.gov/servlets/purl/1499971.
@article{osti_1499971,
title = {Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach},
author = {Roy, Juganta K. and Kar, Supratik and Leszczynski, Jerzy},
abstractNote = {Seven ‘lead’ dye-sensitizers from Tetrahydroquinoline (THQ) family were proposed and designed based on the structural attributes via quantitative-structure property relationship (QSPR) modeling. They were screened rationally through different computational approaches to explore their potential applications as photosensitizers for dye-sensitized solar cells (DSSCs). Compelling photophysical properties such as electron injection driving force, electron injection time, and dye regeneration were studied for the isolated dyes under the DFT and TD-DFT frameworks. Index of spatial extent (S, D, and Δq), the strength of charge transfer and separation along with the charge transfer process is explored. First principle approach including van der Waals density functional calculation of dye@TiO2 interface indicates that all of the designed dyes have optimal interfacial behavior. Bader charge analysis, partial density of state (PDOS), charge density and electrostatic potential difference calculation confirms that THQ7 and THQ9 are the most efficient dye-sensitizers. The other five designed dyes also possess the required properties to emerge as effective dye-sensitizers potentially better than those already utilized.},
doi = {10.1038/s41598-018-29368-9},
url = {https://www.osti.gov/biblio/1499971},
journal = {Scientific Reports},
issn = {2045-2322},
number = ,
volume = 8,
place = {United States},
year = {Fri Jul 20 00:00:00 EDT 2018},
month = {Fri Jul 20 00:00:00 EDT 2018}
}
Web of Science
Figures / Tables:
Works referenced in this record:
Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: A DFT/TD-DFT study
journal, January 2017
- Paredes-Gil, Katherine; Mendizabal, Fernando; Páez-Hernández, Dayán
- Computational Materials Science, Vol. 126
A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes
journal, March 2015
- Venkatraman, Vishwesh; Alsberg, Bjørn Kåre
- Dyes and Pigments, Vol. 114
Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs
journal, January 2014
- Chaitanya, Kadali; Ju, Xue-Hai; Heron, B. Mark
- RSC Adv., Vol. 4, Issue 51
Van der Waals density functionals applied to solids
journal, May 2011
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Physical Review B, Vol. 83, Issue 19
Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au8 Clusters
journal, June 2015
- Mikolajczyk, A.; Pinto, H. P.; Gajewicz, A.
- Current Topics in Medicinal Chemistry, Vol. 15, Issue 18
Dye-Sensitized Solar Cells
journal, November 2010
- Hagfeldt, Anders; Boschloo, Gerrit; Sun, Licheng
- Chemical Reviews, Vol. 110, Issue 11
DFT and TD-DFT study on structure and properties of organic dye sensitizer TA-St-CA
journal, January 2010
- Zhang, Cai-Rong; Liu, Zi-Jiang; Chen, Yu-Hong
- Current Applied Physics, Vol. 10, Issue 1
Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment
journal, January 2012
- Anselmi, Chiara; Mosconi, Edoardo; Pastore, Mariachiara
- Physical Chemistry Chemical Physics, Vol. 14, Issue 46
The effects of macrocycle and anchoring group replacements on the performance of porphyrin based sensitizer: DFT and TD-DFT study
journal, January 2015
- Shalabi, A. S.; El Mahdy, A. M.; Taha, H. O.
- Journal of Physics and Chemistry of Solids, Vol. 76
Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges
journal, January 2013
- Pastore, Mariachiara; Fantacci, Simona; De Angelis, Filippo
- The Journal of Physical Chemistry C, Vol. 117, Issue 8
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Molecular design of ruthenium(II) polypyridyl photosensitizers for efficient nanocrystalline TiO2 solar cells
journal, June 2003
- Islam, Ashraful; Sugihara, Hideki; Arakawa, Hironori
- Journal of Photochemistry and Photobiology A: Chemistry, Vol. 158, Issue 2-3
Chemical accuracy for the van der Waals density functional
journal, December 2009
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Modeling Dye-Sensitized Solar Cells: From Theory to Experiment
journal, March 2013
- Le Bahers, Tangui; Pauporté, Thierry; Lainé, Philippe P.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 6
Theoretical study and design of triphenylamine-malononitrile-based p-type organic dyes with different π-linkers for dyes-sensitized solar cells
journal, September 2014
- Li, Hai-Bin; Zhang, Ji; Wu, Yong
- Dyes and Pigments, Vol. 108
A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006
- Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
- Computational Materials Science, Vol. 36, Issue 3
Efficiencies of Electron Injection from Excited N3 Dye into Nanocrystalline Semiconductor (ZrO 2 , TiO 2 , ZnO, Nb 2 O 5 , SnO 2 , In 2 O 3 ) Films
journal, April 2004
- Katoh, Ryuzi; Furube, Akihiro; Yoshihara, Toshitada
- The Journal of Physical Chemistry B, Vol. 108, Issue 15
Metal-free organic dyes for TiO2 and ZnO dye-sensitized solar cells
journal, January 2016
- Selopal, Gurpreet Singh; Wu, Hui-Ping; Lu, Jianfeng
- Scientific Reports, Vol. 6, Issue 1
Plasmonic Dye-Sensitized Solar Cells
journal, December 2010
- Ding, I-Kang; Zhu, Jia; Cai, Wenshan
- Advanced Energy Materials, Vol. 1, Issue 1
Thieno[2,3-b]indole-based organic dyes for dye-sensitized solar cells: Effect of π-linker on the performance of isolated dye and interface between dyes and TiO2
journal, November 2016
- Wen, Yaping; Wu, Wenpeng; Li, Yuanyuan
- Organic Electronics, Vol. 38
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach
journal, December 2016
- Kar, Supratik; Roy, Juganta; Leszczynska, Danuta
- Computation, Vol. 5, Issue 4
Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors
journal, August 2016
- Kar, Supratik; Sizochenko, Natalia; Ahmed, Lucky
- Nano Energy, Vol. 26
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004
- Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
- Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
Chalcogenophene Comonomer Comparison in Small Band Gap Diketopyrrolopyrrole-Based Conjugated Polymers for High-Performing Field-Effect Transistors and Organic Solar Cells
journal, January 2015
- Ashraf, Raja Shahid; Meager, Iain; Nikolka, Mark
- Journal of the American Chemical Society, Vol. 137, Issue 3
Structural and electronic properties of dye-sensitized TiO 2 for solar cell applications: from single molecules to self-assembled monolayers
journal, January 2016
- Pastore, Mariachiara; Etienne, Thibaud; De Angelis, Filippo
- Journal of Materials Chemistry C, Vol. 4, Issue 20
Improvement of dye-sensitized solar cells: what we know and what we need to know
journal, January 2010
- Ning, Zhijun; Fu, Ying; Tian, He
- Energy & Environmental Science, Vol. 3, Issue 9
Electron injection efficiency in dye-sensitized solar cells
journal, September 2014
- Katoh, Ryuzi; Furube, Akihiro
- Journal of Photochemistry and Photobiology C: Photochemistry Reviews, Vol. 20
In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
journal, June 2017
- Kar, Supratik; Roy, Juganta K.; Leszczynski, Jerzy
- npj Computational Materials, Vol. 3, Issue 1
Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules
journal, March 2009
- Mishra, Amaresh; Fischer, Markus K. R.; Bäuerle, Peter
- Angewandte Chemie International Edition, Vol. 48, Issue 14
Dye Regeneration Kinetics in Dye-Sensitized Solar Cells
journal, October 2012
- Daeneke, Torben; Mozer, Attila J.; Uemura, Yu
- Journal of the American Chemical Society, Vol. 134, Issue 41
Multiwfn: A multifunctional wavefunction analyzer
journal, December 2011
- Lu, Tian; Chen, Feiwu
- Journal of Computational Chemistry, Vol. 33, Issue 5
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Correlation between the Vibrational Frequencies of the Carboxylate Group and the Types of Its Coordination to a Metal Ion: An ab Initio Molecular Orbital Study
journal, January 1996
- Nara, Masayuki; Torii, Hajime; Tasumi, Mitsuo
- The Journal of Physical Chemistry, Vol. 100, Issue 51
Analysis of the Origin of Open Circuit Voltage in Dye Solar Cells
journal, June 2012
- Raga, Sonia R.; Barea, Eva M.; Fabregat-Santiago, Francisco
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 12
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
The Mechanism of Iodine Reduction by TiO 2 Electrons and the Kinetics of Recombination in Dye-Sensitized Solar Cells
journal, July 2012
- Richards, Caryl E.; Anderson, Assaf Y.; Martiniani, Stefano
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 15
Influence of the dye molecular structure on the TiO 2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects
journal, January 2013
- Ronca, Enrico; Pastore, Mariachiara; Belpassi, Leonardo
- Energy Environ. Sci., Vol. 6, Issue 1
Diketopyrrolopyrrole Polymers for Organic Solar Cells
journal, December 2015
- Li, Weiwei; Hendriks, Koen H.; Wienk, Martijn M.
- Accounts of Chemical Research, Vol. 49, Issue 1
Molecular design of organic dyes with diketopyrrolopyrrole for dye-sensitized solar cell: A theoretical approach
journal, February 2014
- Wang, Cheng-Long; Wang, Jian; Bai, Fu-Quan
- International Journal of Quantum Chemistry, Vol. 114, Issue 9
Diketopyrrolopyrroles: Synthesis, Reactivity, and Optical Properties
journal, January 2015
- Grzybowski, Marek; Gryko, Daniel T.
- Advanced Optical Materials, Vol. 3, Issue 3
Natural Dyes Adsorbed on TiO 2 Nanowire for Photovoltaic Applications: Enhanced Light Absorption and Ultrafast Electron Injection
journal, October 2008
- Meng, Sheng; Ren, Jun; Kaxiras, Efthimios
- Nano Letters, Vol. 8, Issue 10
A method to rapidly predict the charge injection rate in dye sensitized solar cells
journal, January 2010
- Jones, Daniel R.; Troisi, Alessandro
- Physical Chemistry Chemical Physics, Vol. 12, Issue 18
Metal-Free Tetrathienoacene Sensitizers for High-Performance Dye-Sensitized Solar Cells
journal, March 2015
- Zhou, Nanjia; Prabakaran, Kumaresan; Lee, Byunghong
- Journal of the American Chemical Society, Vol. 137, Issue 13
Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells
journal, April 2015
- Liu, Yan Fang; Guan, Jing; Hu, Deping
- The Journal of Physical Chemistry C, Vol. 119, Issue 16
Electron correlations in narrow energy bands
journal, November 1963
- Hubbard, J.
- Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 276, Issue 1365, p. 238-257
Interfacial Charge Transfer in Dye-Sensitized Solar Cells Using SCN-Free Terpyridine-Coordinated Ru Complex Dye and Co Complex Redox Couples
journal, June 2016
- Kono, Takahiro; Masaki, Naruhiko; Nishikawa, Masahiro
- ACS Applied Materials & Interfaces, Vol. 8, Issue 26
Recent developments in tetrathiafulvalene and dithiafulvalene based metal-free organic sensitizers for dye-sensitized solar cells: a mini-review
journal, January 2017
- Duvva, Naresh; Chilakamarthi, Ushasri; Giribabu, Lingamallu
- Sustainable Energy & Fuels, Vol. 1, Issue 4
Recent Advances in Sensitized Mesoscopic Solar Cells
journal, November 2009
- Grätzel, Michael
- Accounts of Chemical Research, Vol. 42, Issue 11, p. 1788-1798
A Qualitative Index of Spatial Extent in Charge-Transfer Excitations
journal, July 2011
- Le Bahers, Tangui; Adamo, Carlo; Ciofini, Ilaria
- Journal of Chemical Theory and Computation, Vol. 7, Issue 8
Novel polyene dyes for highly efficient dye-sensitized solar cells
journal, December 2002
- Hara, Kohjiro; Kurashige, Mitsuhiko; Ito, Shunichiro
- Chemical Communications, Issue 2
Photovoltage Improvement for Dye-Sensitized Solar Cells via Cone-Shaped Structural Design
journal, May 2009
- Ning, Zhijun; Zhang, Qiong; Pei, Hongcui
- The Journal of Physical Chemistry C, Vol. 113, Issue 23
A Review on Current Status of Stability and Knowledge on Liquid Electrolyte-Based Dye-Sensitized Solar Cells
journal, November 2014
- Sauvage, Frédéric
- Advances in Chemistry, Vol. 2014
Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design
journal, March 2017
- Xu, Beibei; Li, Yuanzuo; Song, Peng
- Scientific Reports, Vol. 7, Issue 1
DFT+ U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO 2 polymorphs
journal, August 2011
- Arroyo-de Dompablo, M. E.; Morales-García, A.; Taravillo, M.
- The Journal of Chemical Physics, Vol. 135, Issue 5
First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers
journal, May 2017
- Paes, L. W. C.; Suárez, J. Amaya; Márquez, A. M.
- Theoretical Chemistry Accounts, Vol. 136, Issue 6
Novel Polyene Dyes for Highly Efficient Dye-Sensitized Solar Cells
journal, April 2003
- Hara, Kohjiro; Kurashige, Mitsuhiko; Ito, Shunichiro
- ChemInform, Vol. 34, Issue 17
Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020
- Wang, Yixiu; Jin, Shengyu; Wang, Qingxiao
- Nano-Micro Letters, Vol. 12, Issue 1
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Chemical accuracy for the van der Waals density functional
preprint, January 2009
- Klimes, J.; Bowler, D. R.; Michaelides, A.
- arXiv
Van der Waals density functionals applied to solids
text, January 2011
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- arXiv
Diketopyrrolopyrroles: Synthesis, Reactivity, and Optical Properties
journal, January 2015
- Grzybowski, Marek; Gryko, Daniel T.
- Advanced Optical Materials, Vol. 3, Issue 3
Plasmonic Dye-Sensitized Solar Cells
journal, December 2010
- Ding, I-Kang; Zhu, Jia; Cai, Wenshan
- Advanced Energy Materials, Vol. 1, Issue 1
Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules
journal, March 2009
- Mishra, Amaresh; Fischer, Markus K. R.; Bäuerle, Peter
- Angewandte Chemie International Edition, Vol. 48, Issue 14
Multiwfn: A multifunctional wavefunction analyzer
journal, December 2011
- Lu, Tian; Chen, Feiwu
- Journal of Computational Chemistry, Vol. 33, Issue 5
Molecular design of organic dyes with diketopyrrolopyrrole for dye-sensitized solar cell: A theoretical approach
journal, February 2014
- Wang, Cheng-Long; Wang, Jian; Bai, Fu-Quan
- International Journal of Quantum Chemistry, Vol. 114, Issue 9
First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers
journal, May 2017
- Paes, L. W. C.; Suárez, J. Amaya; Márquez, A. M.
- Theoretical Chemistry Accounts, Vol. 136, Issue 6
Theoretical study and design of triphenylamine-malononitrile-based p-type organic dyes with different π-linkers for dyes-sensitized solar cells
journal, September 2014
- Li, Hai-Bin; Zhang, Ji; Wu, Yong
- Dyes and Pigments, Vol. 108
A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes
journal, March 2015
- Venkatraman, Vishwesh; Alsberg, Bjørn Kåre
- Dyes and Pigments, Vol. 114
Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors
journal, August 2016
- Kar, Supratik; Sizochenko, Natalia; Ahmed, Lucky
- Nano Energy, Vol. 26
Thieno[2,3-b]indole-based organic dyes for dye-sensitized solar cells: Effect of π-linker on the performance of isolated dye and interface between dyes and TiO2
journal, November 2016
- Wen, Yaping; Wu, Wenpeng; Li, Yuanyuan
- Organic Electronics, Vol. 38
Diketopyrrolopyrrole Polymers for Organic Solar Cells
journal, December 2015
- Li, Weiwei; Hendriks, Koen H.; Wienk, Martijn M.
- Accounts of Chemical Research, Vol. 49, Issue 1
Recent Advances in Sensitized Mesoscopic Solar Cells
journal, November 2009
- Grätzel, Michael
- Accounts of Chemical Research, Vol. 42, Issue 11, p. 1788-1798
Dye-Sensitized Solar Cells
journal, November 2010
- Hagfeldt, Anders; Boschloo, Gerrit; Sun, Licheng
- Chemical Reviews, Vol. 110, Issue 11
A Qualitative Index of Spatial Extent in Charge-Transfer Excitations
journal, July 2011
- Le Bahers, Tangui; Adamo, Carlo; Ciofini, Ilaria
- Journal of Chemical Theory and Computation, Vol. 7, Issue 8
Dye Regeneration Kinetics in Dye-Sensitized Solar Cells
journal, October 2012
- Daeneke, Torben; Mozer, Attila J.; Uemura, Yu
- Journal of the American Chemical Society, Vol. 134, Issue 41
Chalcogenophene Comonomer Comparison in Small Band Gap Diketopyrrolopyrrole-Based Conjugated Polymers for High-Performing Field-Effect Transistors and Organic Solar Cells
journal, January 2015
- Ashraf, Raja Shahid; Meager, Iain; Nikolka, Mark
- Journal of the American Chemical Society, Vol. 137, Issue 3
Metal-Free Tetrathienoacene Sensitizers for High-Performance Dye-Sensitized Solar Cells
journal, March 2015
- Zhou, Nanjia; Prabakaran, Kumaresan; Lee, Byunghong
- Journal of the American Chemical Society, Vol. 137, Issue 13
Efficiencies of Electron Injection from Excited N3 Dye into Nanocrystalline Semiconductor (ZrO 2 , TiO 2 , ZnO, Nb 2 O 5 , SnO 2 , In 2 O 3 ) Films
journal, April 2004
- Katoh, Ryuzi; Furube, Akihiro; Yoshihara, Toshitada
- The Journal of Physical Chemistry B, Vol. 108, Issue 15
Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells
journal, April 2015
- Liu, Yan Fang; Guan, Jing; Hu, Deping
- The Journal of Physical Chemistry C, Vol. 119, Issue 16
Photovoltage Improvement for Dye-Sensitized Solar Cells via Cone-Shaped Structural Design
journal, May 2009
- Ning, Zhijun; Zhang, Qiong; Pei, Hongcui
- The Journal of Physical Chemistry C, Vol. 113, Issue 23
Correlation between the Vibrational Frequencies of the Carboxylate Group and the Types of Its Coordination to a Metal Ion: An ab Initio Molecular Orbital Study
journal, January 1996
- Nara, Masayuki; Torii, Hajime; Tasumi, Mitsuo
- The Journal of Physical Chemistry, Vol. 100, Issue 51
Analysis of the Origin of Open Circuit Voltage in Dye Solar Cells
journal, June 2012
- Raga, Sonia R.; Barea, Eva M.; Fabregat-Santiago, Francisco
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 12
The Mechanism of Iodine Reduction by TiO 2 Electrons and the Kinetics of Recombination in Dye-Sensitized Solar Cells
journal, July 2012
- Richards, Caryl E.; Anderson, Assaf Y.; Martiniani, Stefano
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 15
Modeling Dye-Sensitized Solar Cells: From Theory to Experiment
journal, March 2013
- Le Bahers, Tangui; Pauporté, Thierry; Lainé, Philippe P.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 6
Structural dynamics of basaltic melt at mantle conditions with implications for magma oceans and superplumes
journal, September 2020
- Majumdar, Arnab; Wu, Min; Pan, Yuanming
- Nature Communications, Vol. 11, Issue 1
In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
journal, June 2017
- Kar, Supratik; Roy, Juganta K.; Leszczynski, Jerzy
- npj Computational Materials, Vol. 3, Issue 1
Metal-free organic dyes for TiO2 and ZnO dye-sensitized solar cells
journal, January 2016
- Selopal, Gurpreet Singh; Wu, Hui-Ping; Lu, Jianfeng
- Scientific Reports, Vol. 6, Issue 1
Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design
journal, March 2017
- Xu, Beibei; Li, Yuanzuo; Song, Peng
- Scientific Reports, Vol. 7, Issue 1
Novel polyene dyes for highly efficient dye-sensitized solar cells
journal, December 2002
- Hara, Kohjiro; Kurashige, Mitsuhiko; Ito, Shunichiro
- Chemical Communications, Issue 2
A method to rapidly predict the charge injection rate in dye sensitized solar cells
journal, January 2010
- Jones, Daniel R.; Troisi, Alessandro
- Physical Chemistry Chemical Physics, Vol. 12, Issue 18
Improvement of dye-sensitized solar cells: what we know and what we need to know
journal, January 2010
- Ning, Zhijun; Fu, Ying; Tian, He
- Energy & Environmental Science, Vol. 3, Issue 9
The real TiO 2 /HTM interface of solid-state dye solar cells: role of trapped states from a multiscale modelling perspective
journal, January 2015
- Gagliardi, Alessio; Auf der Maur, Matthias; Gentilini, Desiree
- Nanoscale, Vol. 7, Issue 3
Chemical accuracy for the van der Waals density functional
journal, December 2009
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Electron correlations in narrow energy bands
journal, November 1963
- Hubbard, J.
- Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 276, Issue 1365, p. 238-257
A Review on Current Status of Stability and Knowledge on Liquid Electrolyte-Based Dye-Sensitized Solar Cells
journal, November 2014
- Sauvage, Frédéric
- Advances in Chemistry, Vol. 2014
Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme
preprint, January 2020
- Novčić, Katarina A.; Dobrota, Ana S.; Petković, Milena
- arXiv
Van der Waals Density Functional for General Geometries
text, January 2004
- Dion, M.; Rydberg, H.; Schroder, E.
- arXiv
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journal, January 2020
- Arunkumar, Ammasi; Shanavas, Shajahan; Acevedo, Roberto
- Structural Chemistry, Vol. 31, Issue 3