Design of two-photon molecular tandem architectures for solar cells by ab initio theory

Ornso, Kristian B.; Garcia-Lastra, Juan M.; De La Torre, Gema; Himpsel, F. J.; Rubio, Angel; Thygesen, Kristian S.

doi:10.1039/c4sc03835e

Title: Design of two-photon molecular tandem architectures for solar cells by ab initio theory

Journal Article · 04 March 2015 · Chemical Science

DOI: https://doi.org/10.1039/c4sc03835e · OSTI ID:1454938

Ornso, Kristian B. ^[1]; Garcia-Lastra, Juan M. ^[2]; De La Torre, Gema ^[3]; Himpsel, F. J. ^[4]; Rubio, Angel ^[5]; Thygesen, Kristian S. ^[1]

Technical University of Denmark (Denmark). Center for Atomic-scale Materials Design, Department of Physics
Technical University of Denmark (Denmark). Center for Atomic-scale Materials Design, Department of Physics and Department of Energy Conversion
Universidad Autonoma de Madrid, Campus de Cantoblanco, Madrid (Spain). Departamento de Quimica Organica, Facultad de Ciencias
Univ. of Wisconsin, Madison, WI (United States). Department of Physics
Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany); Universidad del Pais Vasco CFM CSIC-UPV/EHU-MPC & DIPC, Sebastian (Spain). Nano-Bio Spectroscopy Group and ETSF

An extensive database of spectroscopic properties of molecules from ab initio calculations is used to design molecular complexes for use in tandem solar cells that convert two photons into a single electron–hole pair, thereby increasing the output voltage while covering a wider spectral range. Three different architectures are considered: the first two involve a complex consisting of two dye molecules with appropriately matched frontier orbitals, connected by a molecular diode. Optimized combinations of dye molecules are determined by taking advantage of our computational database of the structural and energetic properties of several thousand porphyrin dyes. The third design is a molecular analogy of the intermediate band solar cell, and involves a single dye molecule with strong intersystem crossing to ensure a long lifetime of the intermediate state. Based on the calculated energy levels and molecular orbitals, energy diagrams are presented for the individual steps in the operation of such tandem solar cells. We find that theoretical open circuit voltages of up to 1.8 V can be achieved using these tandem designs. Questions about the practical implementation of prototypical devices, such as the synthesis of the tandem molecules and potential loss mechanisms, are addressed.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0006931

OSTI ID:: 1454938

Journal Information:: Chemical Science, Vol. 6, Issue 5; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (60)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Increasing the Efficiency of Ideal Solar Cells by Photon Induced Transitions at Intermediate Levels Luque, Antonio; Martí, Antonio Physical Review Letters, Vol. 78, Issue 26 https://doi.org/10.1103/PhysRevLett.78.5014	journal	June 1997
Porphyrins as light harvesters in the dye-sensitised TiO2 solar cell Campbell, Wayne M.; Burrell, Anthony K.; Officer, David L. Coordination Chemistry Reviews, Vol. 248, Issue 13-14 https://doi.org/10.1016/j.ccr.2004.01.007	journal	July 2004
A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues Pastore, Mariachiara; Mosconi, Edoardo; De Angelis, Filippo The Journal of Physical Chemistry C, Vol. 114, Issue 15 https://doi.org/10.1021/jp100713r	journal	March 2010
Triplet–triplet annihilation photon-upconversion: towards solar energy applications Gray, Victor; Dzebo, Damir; Abrahamsson, Maria Phys. Chem. Chem. Phys., Vol. 16, Issue 22 https://doi.org/10.1039/C4CP00744A	journal	January 2014
Dye-sensitized nanostructured tandem cell-first demonstrated cell with a dye-sensitized photocathode He, Jianjun; Lindström, Henrik; Hagfeldt, Anders Solar Energy Materials and Solar Cells, Vol. 62, Issue 3 https://doi.org/10.1016/S0927-0248(99)00168-3	journal	May 2000
A cobalt complex redox shuttle for dye-sensitized solar cells with high open-circuit potentials Yum, Jun-Ho; Baranoff, Etienne; Kessler, Florian Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms1655	journal	January 2012
Dye-Sensitized Solar Cells Hagfeldt, Anders; Boschloo, Gerrit; Sun, Licheng Chemical Reviews, Vol. 110, Issue 11 https://doi.org/10.1021/cr900356p	journal	November 2010
Design of Dye Acceptors for Photovoltaics from First-Principles Calculations Meng, Sheng; Kaxiras, Efthimios; Nazeeruddin, Md. K. The Journal of Physical Chemistry C, Vol. 115, Issue 18 https://doi.org/10.1021/jp201646q	journal	April 2011
Porphyrin-Sensitized Solar Cells with Cobalt (II/III)-Based Redox Electrolyte Exceed 12 Percent Efficiency Yella, A.; Lee, H. -W.; Tsao, H. N. Science, Vol. 334, Issue 6056 https://doi.org/10.1126/science.1209688	journal	November 2011
Single Molecule Electronic Devices Song, Hyunwook; Reed, Mark A.; Lee, Takhee Advanced Materials, Vol. 23, Issue 14 https://doi.org/10.1002/adma.201004291	journal	February 2011
First-Principles Modeling of the Adsorption Geometry and Electronic Structure of Ru(II) Dyes on Extended TiO ₂ Substrates for Dye-Sensitized Solar Cell Applications De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella The Journal of Physical Chemistry C, Vol. 114, Issue 13 https://doi.org/10.1021/jp911663k	journal	March 2010
Chemistry with ADF te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J. Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967 https://doi.org/10.1002/jcc.1056	journal	January 2001
Detailed balance limit of the efficiency of tandem solar cells Vos, A. De Journal of Physics D: Applied Physics, Vol. 13, Issue 5 https://doi.org/10.1088/0022-3727/13/5/018	journal	May 1980
Fabrication and processing of polymer solar cells: A review of printing and coating techniques Krebs, Frederik C. Solar Energy Materials and Solar Cells, Vol. 93, Issue 4, p. 394-412 https://doi.org/10.1016/j.solmat.2008.10.004	journal	April 2009
Free Energy Dependence of Photoinduced Charge Separation Rates in Porphyrin Dyads DeGraziano, Janice M.; Liddell, Paul A.; Leggett, Lana The Journal of Physical Chemistry, Vol. 98, Issue 7 https://doi.org/10.1021/j100058a007	journal	February 1994
PDT-related photophysical properties of conformationally distorted palladium(II) porphyrins Wiehe, A.; Stollberg, H.; Runge, S. Journal of Porphyrins and Phthalocyanines, Vol. 05, Issue 12 https://doi.org/10.1002/jpp.553	journal	December 2001
Dye-Sensitized Nanostructured p-Type Nickel Oxide Film as a Photocathode for a Solar Cell He, Jianjun; Lindström, Henrik; Hagfeldt, Anders The Journal of Physical Chemistry B, Vol. 103, Issue 42 https://doi.org/10.1021/jp991681r	journal	October 1999
Supramolecular Solar Cells: Surface Modification of Nanocrytalline TiO ₂ with Coordinating Ligands To Immobilize Sensitizers and Dyads via Metal−Ligand Coordination for Enhanced Photocurrent Generation Subbaiyan, Navaneetha K.; Wijesinghe, Channa A.; D’Souza, Francis Journal of the American Chemical Society, Vol. 131, Issue 41 https://doi.org/10.1021/ja9067113	journal	October 2009
Energy-Gap Dependence of Photoinduced Charge Separation and Subsequent Charge Recombination in 1,4-Phenylene-Bridged Zinc-Free-Base Hybrid Porphyrins Osuka, Atsuhiro; Noya, Go; Taniguchi, Seiji Chemistry - A European Journal, Vol. 6, Issue 1 https://doi.org/10.1002/(SICI)1521-3765(20000103)6:1<33::AID-CHEM33>3.0.CO;2-7	journal	January 2000
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Yanai, Takeshi; Tew, David P.; Handy, Nicholas C. Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57 https://doi.org/10.1016/j.cplett.2004.06.011	journal	July 2004
A polymer tandem solar cell with 10.6% power conversion efficiency You, Jingbi; Dou, Letian; Yoshimura, Ken Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2411	journal	February 2013
A Double-Band Tandem Organic Dye-sensitized Solar Cell with an Efficiency of 11.5 % Li, Ling; Hao, Yan; Yang, Xichuan ChemSusChem, Vol. 4, Issue 5 https://doi.org/10.1002/cssc.201100002	journal	April 2011
Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations Ørnsø, Kristian B.; Pedersen, Christian S.; Garcia-Lastra, Juan M. Phys. Chem. Chem. Phys., Vol. 16, Issue 30 https://doi.org/10.1039/C4CP01289E	journal	January 2014
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Photophysical properties of new bis-perylene dyads for potential upconversion use Ribas, Marcos R.; Steer, Ronald P.; Rüther, Ricardo Chemical Physics Letters, Vol. 605-606 https://doi.org/10.1016/j.cplett.2014.05.032	journal	June 2014
Organic host materials for phosphorescent organic light-emitting diodes Tao, Youtian; Yang, Chuluo; Qin, Jingui Chemical Society Reviews, Vol. 40, Issue 5 https://doi.org/10.1039/c0cs00160k	journal	January 2011
Highly efficient photocathodes for dye-sensitized tandem solar cells Nattestad, A.; Mozer, A. J.; Fischer, M. K. R. Nature Materials, Vol. 9, Issue 1 https://doi.org/10.1038/nmat2588	journal	November 2009
Utilization of a heterosupramolecular self-assembled trisporphyrin complex in dye-sensitised solar cells Planells, Miquel; Pellejà, Laia; Ballester, Pablo Energy Environ. Sci., Vol. 4, Issue 2 https://doi.org/10.1039/C0EE00406E	journal	January 2011
Modulation of energy levels by donor groups: an effective approach for optimizing the efficiency of zinc-porphyrin based solar cells Liu, Bo; Zhu, Weihong; Wang, Yueqiang Journal of Materials Chemistry, Vol. 22, Issue 15 https://doi.org/10.1039/c2jm16804a	journal	January 2012
The Grätzel Cell: Where Next? Peter, Laurence M. The Journal of Physical Chemistry Letters, Vol. 2, Issue 15 https://doi.org/10.1021/jz200668q	journal	July 2011
Intersystem Crossing versus Electron Transfer in Porphyrin-Based Donor−Bridge−Acceptor Systems: Influence of a Paramagnetic Species Pettersson, Karin; Kilså, Kristine; Mårtensson, Jerker Journal of the American Chemical Society, Vol. 126, Issue 21 https://doi.org/10.1021/ja0370488	journal	June 2004
Singlet Fission Smith, Millicent B.; Michl, Josef Chemical Reviews, Vol. 110, Issue 11 https://doi.org/10.1021/cr1002613	journal	November 2010
Tandem polymer photovoltaic cells—current status, challenges and future outlook Sista, Srinivas; Hong, Ziruo; Chen, Li-Min Energy & Environmental Science, Vol. 4, Issue 5 https://doi.org/10.1039/c0ee00754d	journal	January 2011
Localized atomic basis set in the projector augmented wave method Larsen, A. H.; Vanin, M.; Mortensen, J. J. Physical Review B, Vol. 80, Issue 19 https://doi.org/10.1103/PhysRevB.80.195112	journal	November 2009
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO₂ films O'Regan, Brian; Grätzel, Michael Nature, Vol. 353, Issue 6346, p. 737-740 https://doi.org/10.1038/353737a0	journal	October 1991
Computational screening of functionalized zinc porphyrins for dye sensitized solar cells Ørnsø, Kristian B.; Garcia-Lastra, Juan M.; Thygesen, Kristian S. Physical Chemistry Chemical Physics, Vol. 15, Issue 44 https://doi.org/10.1039/c3cp54050b	journal	January 2013
Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes Martsinovich, Natalia; Troisi, Alessandro Energy & Environmental Science, Vol. 4, Issue 11 https://doi.org/10.1039/c1ee01906f	journal	January 2011
Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn Liao, Meng-Sheng; Scheiner, Steve The Journal of Chemical Physics, Vol. 117, Issue 1 https://doi.org/10.1063/1.1480872	journal	July 2002
Effects of Driving Forces for Recombination and Regeneration on the Photovoltaic Performance of Dye-Sensitized Solar Cells using Cobalt Polypyridine Redox Couples Feldt, Sandra M.; Wang, Gang; Boschloo, Gerrit The Journal of Physical Chemistry C, Vol. 115, Issue 43 https://doi.org/10.1021/jp2061392	journal	October 2011
Importance of Direct Metal−π Coupling in Electronic Transport Through Conjugated Single-Molecule Junctions Meisner, Jeffrey S.; Ahn, Seokhoon; Aradhya, Sriharsha V. Journal of the American Chemical Society, Vol. 134, Issue 50 https://doi.org/10.1021/ja308626m	journal	December 2012
Understanding intermediate-band solar cells Luque, Antonio; Martí, Antonio; Stanley, Colin Nature Photonics, Vol. 6, Issue 3 https://doi.org/10.1038/nphoton.2012.1	journal	February 2012
Single-molecule junctions beyond electronic transport Aradhya, Sriharsha V.; Venkataraman, Latha Nature Nanotechnology, Vol. 8, Issue 6 https://doi.org/10.1038/nnano.2013.91	journal	June 2013
A molecular approach to the intermediate band solar cell: The symmetric case Ekins-Daukes, N. J.; Schmidt, T. W. Applied Physics Letters, Vol. 93, Issue 6 https://doi.org/10.1063/1.2970157	journal	August 2008
The experimental determination of the conductance of single molecules Nichols, Richard J.; Haiss, Wolfgang; Higgins, Simon J. Physical Chemistry Chemical Physics, Vol. 12, Issue 12 https://doi.org/10.1039/b922000c	journal	January 2010
Broadband dye-sensitized upconversion of near-infrared light Zou, Wenqiang; Visser, Cindy; Maduro, Jeremio A. Nature Photonics, Vol. 6, Issue 8 https://doi.org/10.1038/nphoton.2012.158	journal	July 2012
N -Annulated Perylene as An Efficient Electron Donor for Porphyrin-Based Dyes: Enhanced Light-Harvesting Ability and High-Efficiency Co(II/III)-Based Dye-Sensitized Solar Cells Luo, Jie; Xu, Mingfei; Li, Renzhi Journal of the American Chemical Society, Vol. 136, Issue 1 https://doi.org/10.1021/ja409291g	journal	December 2013
Recent progress in organic photovoltaics: device architecture and optical design Cao, Weiran; Xue, Jiangeng Energy & Environmental Science, Vol. 7, Issue 7 https://doi.org/10.1039/c4ee00260a	journal	January 2014
Highly efficient organic tandem solar cells: a follow up review Ameri, Tayebeh; Li, Ning; Brabec, Christoph J. Energy & Environmental Science, Vol. 6, Issue 8 https://doi.org/10.1039/c3ee40388b	journal	January 2013
Long-range electron tunnelling in oligo-porphyrin molecular wires Sedghi, Gita; García-Suárez, Víctor M.; Esdaile, Louisa J. Nature Nanotechnology, Vol. 6, Issue 8 https://doi.org/10.1038/nnano.2011.111	journal	July 2011
Improvement of dye-sensitized solar cells toward the broader light harvesting of the solar spectrum Balasingam, Suresh Kannan; Lee, Minoh; Kang, Man Gu Chem. Commun., Vol. 49, Issue 15 https://doi.org/10.1039/C2CC37616D	journal	January 2013
Efficient Tandem Polymer Solar Cells Fabricated by All-Solution Processing Kim, Jin Young; Lee, Kwanghee; Coates, Nelson E. Science, Vol. 317, Issue 5835, p. 222-225 https://doi.org/10.1126/science.1141711	journal	July 2007
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells Shockley, William; Queisser, Hans J. Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519 https://doi.org/10.1063/1.1736034	journal	March 1961
Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers Mathew, Simon; Yella, Aswani; Gao, Peng Nature Chemistry, Vol. 6, Issue 3 https://doi.org/10.1038/nchem.1861	journal	February 2014
Supramolecular light harvesting antennas to enhance absorption cross-section in dye-sensitized solar cells Warnan, Julien; Pellegrin, Yann; Blart, Errol Chem. Commun., Vol. 48, Issue 5 https://doi.org/10.1039/C1CC16066D	journal	January 2012
Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines Liao, Meng-Sheng; Scheiner, Steve Journal of Computational Chemistry, Vol. 23, Issue 15 https://doi.org/10.1002/jcc.10142	journal	October 2002
Dye Sensitized Solar Cells for Economically Viable Photovoltaic Systems Jung, Hyun Suk; Lee, Jung-Kun The Journal of Physical Chemistry Letters, Vol. 4, Issue 10 https://doi.org/10.1021/jz400112n	journal	May 2013
Singlet Fission Tykwinski, Rik R.; Guldi, Dirk M. ChemPhotoChem, Vol. 5, Issue 5 https://doi.org/10.1002/cptc.202100053	journal	April 2021
Computational Screening Of Functionalized Zinc Porphyrins For Dye Sensitized Solar Cells Ørnsø, Kristian Baruël; Garcia-Lastra, Juan Maria; Thygesen, Kristian Sommer Zenodo https://doi.org/10.5281/zenodo.7584	text	January 2013
Localized atomic basis set in the projector augmented wave method Larsen, Ask Hjorth; Vanin, Marco; Mortensen, Jens Jørgen arXiv https://doi.org/10.48550/arxiv.1303.0348	text	January 2013

Cited By (1)

Molecularly Engineered Phthalocyanines as Hole-Transporting Materials in Perovskite Solar Cells Reaching Power Conversion Efficiency of 17.5% Cho, Kyung Teak; Trukhina, Olga; Roldán-Carmona, Cristina Advanced Energy Materials, Vol. 7, Issue 7 https://doi.org/10.1002/aenm.201601733	journal	December 2016