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Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)

Technical Report ·
DOI:https://doi.org/10.2172/1901992· OSTI ID:1901992
 [1];  [2];  [3]
  1. Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); University of Washington, Seattle, WA (United States)
  2. Kent State University, OH (United States)
  3. University of Michigan, Ann Arbor, MI (United States)
+ Show Author Affiliations

The research program developed, validated and applies predictive computational protocols for calculating charge transfer (CT) rates in complex molecular systems, including molecular dyads and triads in liquid solution and solid-state organic semiconducting (OSC) materials. We have established a transformative computational scheme that goes beyond widely used simplifications, to achieve realistic descriptions of CT processes. The approach properly addresses the contribution of molecular environment at ambient conditions to CT processes. Our approach achieves unique insight on investigated CT processes in relevant experimental efforts. The collaborative team included three principal investigators (PIs), with complimentary expertise in classical molecular dynamics simulations and data science (Cheung), state-of-the-art electronic structure calculations (Dunietz), and cutting-edge theory and simulation techniques for modeling energy, charge and coherence transfer dynamics in molecular systems (Geva).

Research Organization:
Kent State University, OH (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
DOE Contract Number:
SC0016501
OSTI ID:
1901992
Report Number(s):
DOE-KSU-16501-1
Country of Publication:
United States
Language:
English

References (31)

Electronic Spectra of C60 Films Using Screened Range Separated Hybrid Functionals August 2021
Discovery and characterization of an acridine radical photoreductant April 2020
CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials June 2021
Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study October 2020
Cyanide Bridged Platinum‐Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study November 2020
Charge transfer rate constants for the carotenoid-porphyrin-C 60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation July 2020
Efficient Charge Generation via Hole Transfer in Dilute Organic Donor–Fullerene Blends February 2020
How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model August 2020
Intersystem Crossing in Tetrapyrrolic Macrocycles. A First-Principles Analysis June 2021
On the Role of the Special Pair in Photosystems as a Charge Transfer Rectifier February 2020
Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics August 2019
pointerchain: Tracing pointers to their roots – A case study in molecular dynamics simulations July 2019
Gecko January 2019
Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional November 2020
A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation January 2019
On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates September 2020
Heat flow enhancement in a nanoscale plasmonic junction induced by Kondo resonances and electron-phonon coupling March 2021
Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent May 2022
Computational Study of Charge-Transfer Dynamics in the Carotenoid–Porphyrin–C 60 Molecular Triad Solvated in Explicit Tetrahydrofuran and Its Spectroscopic Signature May 2018
Enhancing fluorescence and lowering the optical gap through C P doping of a π-conjugated molecular backbone: A computational-based design approach December 2021
Solvent Dependent Nuclear Magnetic Resonance Molecular Parameters Based on a Polarization Consistent Screened Range Separated Hybrid Density Functional Theory Framework August 2022
Three-state harmonic models for photoinduced charge transfer May 2021
Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals November 2018
Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ C 60 Organic Photovoltaic System May 2020
Vibronic structure of photosynthetic pigments probed by polarized two-dimensional electronic spectroscopy and ab initio calculations January 2019
Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT April 2020
Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective January 2017
A comparative study of different methods for calculating electronic transition rates March 2018
Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model June 2019
Photoinduced Charge Transfer Dynamics in the Carotenoid–Porphyrin–C 60 Triad via the Linearized Semiclassical Nonequilibrium Fermi’s Golden Rule October 2020
Conductance of Junctions with Acetyl-Functionalized Thiols: A First-Principles-Based Analysis May 2017

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