skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Molecular Dynamics Study of the Thermodynamics of Integer Charge Transfer vs Charge-Transfer Complex

Journal Article · · ACS Appl. Mater. Interfaces

Research Organization:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Organization:
DOE - Office Of Science; National Science Foundation (NSF)
Journal Information:
ACS Appl. Mater. Interfaces, Vol. 14, Issue (23)
Country of Publication:
United States

References (62)

25th Anniversary Article: Charge Transport and Recombination in Polymer Light-Emitting Diodes journal January 2014
25th Anniversary Article: A Decade of Organic/Polymeric Photovoltaic Research journal September 2013
Organic thermoelectric materials for energy harvesting and temperature control journal August 2016
Donor-fullerene dyads for energy cascade organic solar cells journal November 2017
Optically switchable organic light-emitting transistors journal February 2019
Conducting charge-transfer salts based on neutral π-radicals journal October 1993
Charge-transfer complexes: new perspectives on an old class of compounds journal January 2014
Charge transfer and ionic bonding in organic solids with segregated stacks journal January 1977
Electron transfer in a new highly conducting donor-acceptor complex journal February 1973
Charge transfer in and conductivity of molecularly doped thiophene-based copolymers journal November 2014
Branched Side Chains Govern Counterion Position and Doping Mechanism in Conjugated Polythiophenes journal November 2018
2D coherent charge transport in highly ordered conducting polymers doped by solid state diffusion journal May 2016
A Versatile Method to Fabricate Highly In-Plane Aligned Conducting Polymer Films with Anisotropic Charge Transport and Thermoelectric Properties: The Key Role of Alkyl Side Chain Layers on the Doping Mechanism journal May 2017
Dodecaborane‐Based Dopants Designed to Shield Anion Electrostatics Lead to Increased Carrier Mobility in a Doped Conjugated Polymer journal January 2019
Toward a comprehensive understanding of molecular doping organic semiconductors (review) journal October 2015
Overcoming Film Quality Issues for Conjugated Polymers Doped with F 4 TCNQ by Solution Sequential Processing: Hall Effect, Structural, and Optical Measurements journal November 2015
Optical Dedoping Mechanism for P3HT:F4TCNQ Mixtures journal October 2016
Comparison of solution-mixed and sequentially processed P3HT:F4TCNQ films: effect of doping-induced aggregation on film morphology journal January 2016
Correlation of Coexistent Charge Transfer States in F 4 TCNQ-Doped P3HT with Microstructure journal November 2018
Stability of Charge Transfer States in F 4 TCNQ-Doped P3HT journal December 2018
Comprehensive picture of p -type doping of P3HT with the molecular acceptor F 4 TCNQ journal March 2013
Closing the Stability–Performance Gap in Organic Thermoelectrics by Adjusting the Partial to Integer Charge Transfer Ratio journal January 2020
Polymorphism controls the degree of charge transfer in a molecularly doped semiconducting polymer journal January 2018
The Effects of Crystallinity on Charge Transport and the Structure of Sequentially Processed F 4 TCNQ-Doped Conjugated Polymer Films journal September 2017
Tunable Dopants with Intrinsic Counterion Separation Reveal the Effects of Electron Affinity on Dopant Intercalation and Free Carrier Production in Sequentially Doped Conjugated Polymer Films journal May 2020
Controlling the Formation of Charge Transfer Complexes in Chemically Doped Semiconducting Polymers journal March 2021
Unraveling the Lithium Bis(trifluoromethanesulfonyl)imide (LiTFSI) Doping Mechanism of Regioregular Poly(3-hexylthiophene): Experimental and Theoretical Study journal March 2020
Molecular Electrical Doping of Organic Semiconductors: Fundamental Mechanisms and Emerging Dopant Design Rules journal February 2016
Electronic and Optical Properties of Oligothiophene-F4TCNQ Charge-Transfer Complexes: The Role of the Donor Conjugation Length journal March 2019
Charge Transfer Doping of Conjugated Polymers with Large Vibrational Activities: Insights into the Regime of Partial Charge Transfer journal December 2019
Charge-transfer crystallites as molecular electrical dopants journal October 2015
Polaron Delocalization in Conjugated Polymer Films journal May 2016
All-Atom Molecular Dynamics Simulation of Temperature Effects on the Structural, Thermodynamic, and Packing Properties of the Pure Amorphous and Pure Crystalline Phases of Regioregular P3HT journal March 2013
A comparative MD study of the local structure of polymer semiconductors P3HT and PBTTT journal January 2010
Computational Study of the Structure and Charge-Transfer Parameters in Low-Molecular-Mass P3HT journal July 2009
Packing Structure of Poly(3-hexylthiophene) Crystal: Ab Initio and Molecular Dynamics Studies journal May 2010
Lowest-Energy Crystalline Polymorphs of P3HT journal March 2018
Molecular dynamics simulation of poly(3-hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding journal September 2016
Predicting the Mechanical Properties of Organic Semiconductors Using Coarse-Grained Molecular Dynamics Simulations journal March 2016
Effects of Annealing and Residual Solvents on Amorphous P3HT and PBTTT Films journal April 2014
Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory journal January 2015
Comparing atomistic and coarse-grained simulations of P3HT journal September 2016
Entanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulations journal April 2015
Molecular Dynamics Simulation of Amorphous Poly(3-hexylthiophene) journal August 2020
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids journal January 1996
General Force-Field Parametrization Scheme for Molecular Dynamics Simulations of Conjugated Materials in Solution journal July 2016
Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles journal December 2020
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform journal August 2012
GROMACS: Fast, flexible, and free journal January 2005
GROMACS 3.0: a package for molecular simulation and trajectory analysis journal August 2001
GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation journal February 2008
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit journal February 2013
Structural Model of Regioregular Poly(3-hexylthiophene) Obtained by Electron Diffraction Analysis journal June 2010
Dopant-Induced Ordering of Amorphous Regions in Regiorandom P3HT journal August 2019
Precise Control of Lamellar Thickness in Highly Oriented Regioregular Poly(3-Hexylthiophene) Thin Films Prepared by High-Temperature Rubbing: Correlations with Optical Properties and Charge Transport journal December 2015
Vibrational Stark Effect Mapping of Polaron Delocalization in Chemically Doped Conjugated Polymers journal October 2021
Control of Chain Alignment and Crystallization Helps Enhance Charge Conductivities and Thermoelectric Power Factors in Sequentially Doped P3HT:F 4 TCNQ Films journal March 2020
Efficient estimation of free energy differences from Monte Carlo data journal October 1976
Phase-space overlap measures. II. Design and implementation of staging methods for free-energy calculations journal August 2005
Controlled p -doping of zinc phthalocyanine by coevaporation with tetrafluorotetracyanoquinodimethane: A direct and inverse photoemission study journal December 2001
Organic Super-Acceptors with Efficient Intramolecular Charge-Transfer Interactions by [2+2] Cycloadditions of TCNE, TCNQ, and F 4 -TCNQ to Donor-Substituted Cyanoalkynes journal April 2009
Controlling Molecular Doping in Organic Semiconductors journal September 2017