Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations

The authors acknowledge the financial support from the King Abdullah University of Science and Technology and, at the Georgia Institute of Technology, from the Office of Naval Research (Award No. N00014-17-1-2208). The authors are grateful to the KAUST IT Research Computing Team and Supercomputing Laboratory for providing continuous assistance as well as computational and storage resources.

[1]  R. Friend,et al.  The role of spin in the kinetic control of recombination in organic photovoltaics , 2013, Nature.

[2]  C. Battaglia,et al.  High-efficiency crystalline silicon solar cells: status and perspectives , 2016 .

[3]  J. Brédas,et al.  Effect of Molecular Packing and Charge Delocalization on the Nonradiative Recombination of Charge‐Transfer States in Organic Solar Cells , 2016 .

[4]  J. Teuscher,et al.  Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites , 2012, Science.

[5]  Jean Manca,et al.  Relating the open-circuit voltage to interface molecular properties of donor:acceptor bulk heterojunction solar cells , 2010 .

[6]  Seth R. Marder,et al.  Intrinsic non-radiative voltage losses in fullerene-based organic solar cells , 2017, Nature Energy.

[7]  M. Newton,et al.  Electron Transfer Reactions in Condensed Phases , 1984 .

[8]  J. Brédas,et al.  Molecular understanding of organic solar cells: the challenges. , 2009, Accounts of chemical research.

[9]  Shunsuke Yamamoto,et al.  Molecular Understanding of the Open‐Circuit Voltage of Polymer:Fullerene Solar Cells , 2012 .

[10]  Bo Chen,et al.  Defect passivation in hybrid perovskite solar cells using quaternary ammonium halide anions and cations , 2017, Nature Energy.

[11]  Wei You,et al.  Single‐Junction Binary‐Blend Nonfullerene Polymer Solar Cells with 12.1% Efficiency , 2017, Advanced materials.

[12]  Miao Xu,et al.  Enhanced power-conversion efficiency in polymer solar cells using an inverted device structure , 2012, Nature Photonics.

[13]  Z. Shuai,et al.  Negative isotope effect for charge transport in acenes and derivatives--a theoretical conclusion. , 2015, Physical chemistry chemical physics : PCCP.

[14]  Jean Manca,et al.  Influence of Fullerene Ordering on the Energy of the Charge-Transfer State and Open-Circuit Voltage in Polymer:Fullerene Solar Cells , 2011 .

[15]  Zhigang Shuai,et al.  Computational methods for design of organic materials with high charge mobility. , 2010, Chemical Society reviews.

[16]  D. Gehrig,et al.  Charge Carrier Generation Followed by Triplet State Formation, Annihilation, and Carrier Recreation in PBDTTT-C/PC60BM Photovoltaic Blends , 2015 .

[17]  J. Brédas,et al.  Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing , 2017 .

[18]  Haitao Sun,et al.  Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach. , 2016, Journal of chemical theory and computation.

[19]  Jean-Luc Brédas,et al.  Exciton-dissociation and charge-recombination processes in pentacene/C60 solar cells: theoretical insight into the impact of interface geometry. , 2009, Journal of the American Chemical Society.

[20]  Jacek Jakowski,et al.  Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections. , 2016, Journal of chemical theory and computation.

[21]  Dong Wang,et al.  Computational evaluation of optoelectronic properties for organic/carbon materials. , 2014, Accounts of chemical research.

[22]  Jonathan P. Mailoa,et al.  23.6%-efficient monolithic perovskite/silicon tandem solar cells with improved stability , 2017, Nature Energy.

[23]  Timothy M. Burke,et al.  Beyond Langevin Recombination: How Equilibrium Between Free Carriers and Charge Transfer States Determines the Open‐Circuit Voltage of Organic Solar Cells , 2015 .

[24]  Eric T. Hoke,et al.  Re‐evaluating the Role of Sterics and Electronic Coupling in Determining the Open‐Circuit Voltage of Organic Solar Cells , 2013, Advanced materials.

[25]  Yang Yang,et al.  Polymer solar cells with enhanced open-circuit voltage and efficiency , 2009 .

[26]  C. B. Nielsen,et al.  Non-Fullerene Electron Acceptors for Use in Organic Solar Cells , 2015, Accounts of chemical research.

[27]  Rudolph A. Marcus,et al.  Electron transfer reactions in chemistry. Theory and experiment , 1993 .

[28]  Jean-Luc Brédas,et al.  Charge transport in organic semiconductors. , 2007, Chemical reviews.

[29]  H. Ade,et al.  Efficient organic solar cells processed from hydrocarbon solvents , 2016, Nature Energy.

[30]  Jean Manca,et al.  The Relation Between Open‐Circuit Voltage and the Onset of Photocurrent Generation by Charge‐Transfer Absorption in Polymer : Fullerene Bulk Heterojunction Solar Cells , 2008 .

[31]  P. Clancy,et al.  Theoretical Investigation of Charge-Transfer Processes at Pentacene–C60 Interface: The Importance of Triplet Charge Separation and Marcus Electron Transfer Theory , 2014 .

[32]  Yun Zhang,et al.  Molecular Optimization Enables over 13% Efficiency in Organic Solar Cells. , 2017, Journal of the American Chemical Society.

[33]  K. Vandewal.  Interfacial Charge Transfer States in Condensed Phase Systems. , 2016, Annual review of physical chemistry.

[34]  Nelson E. Coates,et al.  Bulk heterojunction solar cells with internal quantum efficiency approaching 100 , 2009 .

[35]  Y. Niu,et al.  Using the isotope effect to probe an aggregation induced emission mechanism: theoretical prediction and experimental validation† †Electronic supplementary information (ESI) available: Computational details, normal mode analysis, synthesis and characterization. See DOI: 10.1039/c6sc00839a , 2016, Chemical science.

[36]  Zhigang Shuai,et al.  Theoretical Prediction of Isotope Effects on Charge Transport in Organic Semiconductors. , 2014, The journal of physical chemistry letters.

[37]  G. Cuniberti,et al.  Absorption Tails of Donor:C60 Blends Provide Insight into Thermally Activated Charge-Transfer Processes and Polaron Relaxation. , 2017, Journal of the American Chemical Society.

[38]  C. Zhong,et al.  Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence Materials. , 2017, The journal of physical chemistry letters.