Metallic-type Transport in Polymers: Establishing Materials Design Criteria and Predicting Structure/property Interrelations
The research addresses fundamental questions of how charge-carrier coherence length and transport properties correlate with specific structural features in doped organic materials. Optical spectroscopies (absorption, photoinduced absorption, photoluminescence, photoluminescence excitation, and two-dimensional coherent excitation spectra), along with thermal analysis and X-ray diffraction data, will be used to construct a database on doped polymers, oligomers and small molecules, utilizing a variety of dopants. Key spectral observables will be modeled with existing theoretical tools at LANL, using first-principle calculations with atomistic approaches, nonadiabatic molecular dynamics simulations, and parameterized Holstein lattice models to simulate quantum dynamics of charges, focusing on spatial coherence lengths of charge carriers in materials. Nonlinear spectroscopies will be used to refine the details of the quantum dynamics models, as they provide details of not only population but also temporal and spatial coherence dynamics. In particular, these measurements can isolate the homogeneous excitation linewidth from the total spectral lineshape, thereby providing a very sensitive probe of spatial coherence, limited by the quantum dynamics that lead to carrier localization. The PIs also plan to release the DMREF Polymeric Semiconductor Toolbox and Database as open source and build a user community around the language by ensuring that interested researchers are able to contribute to the DMREF Polymeric Semiconductor Toolbox and Database codebase. This will allow a wider growth of the project. This aspect is of special interest to the software cluster in the Office of Advanced Cyberinfrastructure, which has provided co-funding for this award.
Publications
Improving the Resistance of Molecularly Doped Polymer Semiconductor Layers to Solvent
D. Lungwitz, A. E. Mansour, Y. Zhang, A. Opitz, S. Barlow, S. R. Marder, and N. Koch
1/4/2023
Thermal Insolubilization of Electrically n-Doped Films Achieved Using 7-Alkoxy-Benzocyclobutene-Substituted Fullerene and Dopant Molecules
F. Saeedifard, Y. Chang, B. Kippelen, S. R. Marder, and S. Barlow
9/28/2022
Use of a Multiple Hydride Donor To Achieve an n-Doped Polymer with High Solvent Resistance
F. Saeedifard, D. Lungwitz, Z. Yu, S. Schneider, A. E. Mansour, A. Opitz, S. Barlow, M. F. Toney, J. Pei, N. Koch, and S. R. Marder
7/13/2022
Iron(III) Dopant Counterions Affect the Charge-Transport Properties of Poly(Thiophene) and Poly(Dialkoxythiophene) Derivatives
K. Al Kurdi, S. A. Gregory, M. P. Gordon, J. F. Ponder Jr, A. Atassi, J. M. Rinehart, A. L. Jones, J. J. Urban, J. R. Reynolds, S. Barlow, S. R. Marder, and S. K. Yee
6/16/2022
Double Doping of a Low-Ionization-Energy Polythiophene with a Molybdenum Dithiolene Complex
E. Järsvall, T. Biskup, Y. Zhang, R. Kroon, S. Barlow, S. R. Marder, and C. Müller
6/13/2022
Organometallic and Organic Dimers: Moderately Air-Stable, Yet Highly Reducing, n-Dopants
S. K. Mohapatra, S. R. Marder, and S. Barlow
1/18/2022
Visualisation of individual dopants in a conjugated polymer: sub-nanometre 3D spatial distribution and correlation with electrical properties
G. Persson, E. Järsvall, M. Röding, R. Kroon, Y. Zhang, S. Barlow, S. R. Marder, C. Müller, and E. Olsson
1/1/2022
Frenkel biexcitons in hybrid HJ photophysical aggregates
E. Gutiérrez-Meza, R. Malatesta, H. Li, I. Bargigia, A. R. Srimath Kandada, D. A. Valverde-Chávez, S. Kim, H. Li, N. Stingelin, S. Tretiak, E. R. Bittner, and C. Silva-Acuña
12/10/2021
Conjugated Polymer Mesocrystals with Structural and Optoelectronic Coherence and Anisotropy in Three Dimensions
L. Yu, E. Pavlica, R. Li, Y. Zhong, C. Silva, G. Bratina, C. Müller, A. Amassian, and N. Stingelin
11/16/2021
High‐Efficiency Ion‐Exchange Doping of Conducting Polymers
I. E. Jacobs, Y. Lin, Y. Huang, X. Ren, D. Simatos, C. Chen, D. Tjhe, M. Statz, L. Lai, P. A. Finn, W. G. Neal, G. D'Avino, V. Lemaur, S. Fratini, D. Beljonne, J. Strzalka, C. B. Nielsen, S. Barlow, S. R. Marder, I. McCulloch, and H. Sirringhaus
8/21/2021
An Informatics Approach for Designing Conducting Polymers
H. Sahu, H. Li, L. Chen, A. C. Rajan, C. Kim, N. Stingelin, and R. Ramprasad
5/26/2021
Linear and nonlinear optical properties of a quadrupolar carbo-benzene and its benzenic parent: The carbo-merization effect
R. M. Barba-Barba, M. Chammam, G. Ramos-Ortiz, D. Listunov, J. Velusamy, M. Rodriguez, R. Carriles, C. Silva, C. Duhayon, B. Kauffmann, V. Maraval, and R. Chauvin
4/1/2021
Reactivity of an air-stable dihydrobenzoimidazole n-dopant with organic semiconductor molecules
S. Jhulki, H. Un, Y. Ding, C. Risko, S. K. Mohapatra, J. Pei, S. Barlow, and S. R. Marder
4/1/2021
Disentangling Bulk and Interface Phenomena in a Molecularly Doped Polymer Semiconductor
D. Lungwitz, T. Schultz, C. E. Tait, J. Behrends, S. K. Mohapatra, S. Barlow, S. R. Marder, A. Opitz, and N. Koch
2/2/2021
Highly air-stable, n-doped conjugated polymers achieved by dimeric organometallic dopants
Y. Yamashita, S. Jhulki, D. Bhardwaj, E. Longhi, S. Kumagai, S. Watanabe, S. Barlow, S. R. Marder, and J. Takeya
1/1/2021
Benzocyclobutene polymer as an additive for a benzocyclobutene-fullerene: application in stable p–i–n perovskite solar cells
M. Tremblay, K. Schutt, F. Pulvirenti, T. Schultz, B. Wegner, X. Jia, Y. Zhang, E. Longhi, R. R. Dasari, C. Fuentes-Hernandez, B. Kippelen, N. Koch, H. J. Snaith, S. Barlow, and S. R. Marder
1/1/2021
The hole in the bucky: structure–property mapping of closed- vs. open-cage fullerene solar-cell blends via temperature/composition phase diagrams
G. M. Matrone, E. Gutiérrez-Meza, A. H. Balzer, A. Khirbat, A. Levitsky, A. B. Sieval, G. L. Frey, L. J. Richter, C. Silva, and N. Stingelin
1/1/2021
Understanding how Lewis acids dope organic semiconductors: a “complex” story
P. S. Marqués, G. Londi, B. Yurash, T. Nguyen, S. Barlow, S. R. Marder, and D. Beljonne
1/1/2021
Charge-Transfer Intermediates in the Electrochemical Doping Mechanism of Conjugated Polymers
I. Bargigia, L. R. Savagian, A. M. Österholm, J. R. Reynolds, and C. Silva
12/29/2020
Persistent Conjugated Backbone and Disordered Lamellar Packing Impart Polymers with Efficient n‐Doping and High Conductivities
Y. Lu, Z. Yu, H. Un, Z. Yao, H. You, W. Jin, L. Li, Z. Wang, B. Dong, S. Barlow, E. Longhi, C. Di, D. Zhu, J. Wang, C. Silva, S. R. Marder, and J. Pei
11/30/2020
UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory
I. Sahalianov, J. Hynynen, S. Barlow, S. R. Marder, C. Müller, and I. Zozoulenko
11/25/2020
The Importance of Quantifying the Composition of the Amorphous Intermixed Phase in Organic Solar Cells
S. Marina, N. P. Kaufmann, A. Karki, E. Gutiérrez‐Meza, E. Gutiérrez‐Fernández, J. Vollbrecht, E. Solano, B. Walker, J. H. Bannock, J. de Mello, C. Silva, T. Nguyen, D. Cangialosi, N. Stingelin, and J. Martín
10/21/2020
High Thermoelectric Power Factor of Poly(3-hexylthiophene) through In-Plane Alignment and Doping with a Molybdenum Dithiolene Complex
V. Untilova, J. Hynynen, A. I. Hofmann, D. Scheunemann, Y. Zhang, S. Barlow, M. Kemerink, S. R. Marder, L. Biniek, C. Müller, and M. Brinkmann
7/23/2020
Quantitative Analysis of Doping-Induced Polarons and Charge-Transfer Complexes of Poly(3-hexylthiophene) in Solution
M. Arvind, C. E. Tait, M. Guerrini, J. Krumland, A. M. Valencia, C. Cocchi, A. E. Mansour, N. Koch, S. Barlow, S. R. Marder, J. Behrends, and D. Neher
6/23/2020
Toward Fast Screening of Organic Solar Cell Blends
A. Levitsky, G. M. Matrone, A. Khirbat, I. Bargigia, X. Chu, O. Nahor, T. Segal‐Peretz, A. J. Moulé, L. J. Richter, C. Silva, N. Stingelin, and G. L. Frey
6/18/2020
Ordered Donor–Acceptor Complex Formation and Electron Transfer in Co-deposited Films of Structurally Dissimilar Molecules
A. Opitz, C. Peter, B. Wegner, H. S. S. R. Matte, A. Röttger, T. Florian, X. Xu, P. Beyer, L. Grubert, S. Hecht, V. Belova, A. Hinderhofer, F. Schreiber, C. Kasper, J. Pflaum, Y. Zhang, S. Barlow, S. R. Marder, and N. Koch
4/24/2020
Glass formation in amorphous ZnO films revealed by chip calorimetry
A. Zeumault
3/18/2020
Probing the Kinetics of Crystallite Growth in Sol–Gel Derived Metal-Oxides Using Nanocalorimetry
A. Zeumault, and S. K. Volkman
2/7/2020
Electron transport in a sequentially doped naphthalene diimide polymer
K. Al Kurdi, S. A. Gregory, S. Jhulki, M. Conte, S. Barlow, S. K. Yee, and S. R. Marder
1/1/2020
High-density polyethylene—an inert additive with stabilizing effects on organic field-effect transistors
A. D. Scaccabarozzi, J. I. Basham, L. Yu, P. Westacott, W. Zhang, A. Amassian, I. McCulloch, M. Caironi, D. J. Gundlach, and N. Stingelin
1/1/2020
Microstructural control suppresses thermal activation of electron transport at room temperature in polymer transistors
A. Luzio, F. Nübling, J. Martin, D. Fazzi, P. Selter, E. Gann, C. R. McNeill, M. Brinkmann, M. R. Hansen, N. Stingelin, M. Sommer, and M. Caironi
7/29/2019
Understanding the Effects of Molecular Dopant on n‐Type Organic Thermoelectric Properties
H. Un, S. A. Gregory, S. K. Mohapatra, M. Xiong, E. Longhi, Y. Lu, S. Rigin, S. Jhulki, C. Yang, T. V. Timofeeva, J. Wang, S. K. Yee, S. Barlow, S. R. Marder, and J. Pei
5/8/2019
Double doping of conjugated polymers with monomer molecular dopants
D. Kiefer, R. Kroon, A. I. Hofmann, H. Sun, X. Liu, A. Giovannitti, D. Stegerer, A. Cano, J. Hynynen, L. Yu, Y. Zhang, D. Nai, T. F. Harrelson, M. Sommer, A. J. Moulé, M. Kemerink, S. R. Marder, I. McCulloch, M. Fahlman, S. Fabiano, and C. Müller
1/14/2019
Predicting the yield of ion pair formation in molecular electrical doping: redox-potentials versus ionization energy/electron affinity
B. Wegner, L. Grubert, C. Dennis, A. Opitz, A. Röttger, Y. Zhang, S. Barlow, S. R. Marder, S. Hecht, K. Müllen, and N. Koch
1/1/2019
Enhanced Thermoelectric Power Factor of Tensile Drawn Poly(3-hexylthiophene)
J. Hynynen, E. Järsvall, R. Kroon, Y. Zhang, S. Barlow, S. R. Marder, M. Kemerink, A. Lund, and C. Müller
12/26/2018
Origin of the π–π Spacing Change upon Doping of Semiconducting Polymers
W. Liu, L. Müller, S. Ma, S. Barlow, S. R. Marder, W. Kowalsky, A. Köhn, and R. Lovrincic
11/16/2018
Dopant Diffusion in Sequentially Doped Poly(3-hexylthiophene) Studied by Infrared and Photoelectron Spectroscopy
P. Reiser, L. Müller, V. Sivanesan, R. Lovrincic, S. Barlow, S. R. Marder, A. Pucci, W. Jaegermann, E. Mankel, and S. Beck
6/8/2018
Influence of dopant size and electron affinity on the electrical conductivity and thermoelectric properties of a series of conjugated polymers
Z. Liang, Y. Zhang, M. Souri, X. Luo, A. Boehm, R. Li, Y. Zhang, T. Wang, D. Kim, J. Mei, S. R. Marder, and K. R. Graham
1/1/2018
View All Publications
Research Highlights
High Conductivity N-doped Polymers
Seth Marder and Carlos Silva (Georgia Tech.)
11/30/2020
Double Doping of Organic Semiconducting Polymers
Seth Marder (Georgia Tech.)
1/14/2019
Supporting the COVID Community
Seth Marder and Carlos Silva (Georgia Tech.)
8/1/2020