Hopping transport in conductive heterocyclic oligomers: reorganization energies and substituent effects.

No abstract is available for this paper.

• Publication year

  2005

• Venue

  Journal of the American Chemical Society

• Publication date

  2005-02-01

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1021/JA0461421PMID 15713114
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: pentacene versus dithiophene-tetrathiafulvalene.

  2004cited by this paper
• Building blocks for n-type molecular and polymeric electronics. Perfluoroalkyl- versus alkyl-functionalized oligothiophenes (nT; n = 2-6). Systematics of thin film microstructure, semiconductor performance, and modeling of majority charge injection in field-effect transistors.

  2004cited by this paper
• The vibrational reorganization energy in pentacene: molecular influences on charge transport.

  2002cited by this paper
• Organic semiconductors: A theoretical characterization of the basic parameters governing charge transport

  2002cited by this paper
• Relation Between Bond-Length Alternation and Second Electronic Hyperpolarizability of Conjugated Organic Molecules

  1993cited by this paper

• DFT/TD-DFT- guided design of conjugated thiophene–oxadiazole donors for organic photovoltaics

  2026cites this paper
• Influence of donor and acceptor configurations and quantities of pyridine-3,5-dicarbonitrile–carbazole derivatives on TADF: DFT study

  2026cites this paper
• Decreasing internal reorganization energy via inactivating iodine defects to optimize Marcus-Gerischer charge mobility for high-performance carbon-based perovskite solar cells

  2026cites this paper
• Optimizing OLED efficiency through thermally activated delayed fluorescence: Computational insights into position isomers of BN-perylenes.

  2025cites this paper
• Imidazole and thiazole derivatives: Synthesis, characterization, and nonlinear optical properties

  2025cites this paper
• Rational design of dimeric 1,3-diphenylisobenzosilole (DPBS) for better optoelectronic applications and their photophysical properties

  2025cites this paper
• C3 Substituted Naphthalimide Derivatives as Promising TADF Emitters: Effect of Donor Strength Revealed by Computational Studies

  2025cites this paper
• Impact of different anchoring group on the optoelectronic properties of Zn-porphyrazine dyes: A theoretical study

  2025cites this paper
• Strategic Core Engineering of Benzo[c][1,2,5]thiadiazole–4-Alkoxythiazole Donors: A Pathway to Low Band Gap Photovoltaic Materials

  2025cites this paper
• Organic Thermoluminescence Driven by Electron Back Transfer: Microsecond Explosive Emission to Persistent Multi‐Hour Afterglow

  2025cites this paper
• π-spacer engineering of metal-free PFCH dyes: a computational approach towards efficient indoor–outdoor DSSCs

  2025cites this paper
• Integrated experimental and computational investigations of crystal structure, and photophysical properties of 2,7-dibromo-9-(4-halobenzylidene)-9H-fluorene frameworks

  2025cites this paper
• End-Group Modification of Small-Molecule Donors for Vacuum-Deposited SM-OSC under Intense Illumination: A Theoretical Study for Improved PCE

  2025cites this paper
• Physicochemical Properties of (Z)-3-(4-((Hydroxymethyl)(methyl)amino)phenyl)-2-(4-halophenyl) Acrylonitriles: A Comprehensive Experimental and Theoretical Study

  2025cites this paper
• Electrochemical generation of interchain σ-couplings within poly-duren-3,4-bi-dioxythiophene (PDbDOT)

  2025cites this paper
• Theoretical investigation of the electro-optical properties of new II-conjugated molecules based on phenyl and pyrrole for organic light-emitting diodes (OLED) applications: a DFT approach

  2025influential citation
• Theoretical design of PQDM-related molecules for singlet fission and organic optoelectronic devices

  2025cites this paper
• Computational design of phenoxazine and phenothiazine dye sensitizers with improved charge separation for application in DSSCs: a DFT study

  2025cites this paper
• Distinct Hole and Electron Transport Anisotropy in Ambipolar Nickel Dithiolene‐Based Semiconductor

  2025cites this paper
• Insights into Halogen Atom Effects on Donor-Acceptor Complexes in Organic Solar Cells: A Density Functional Theory Study on Quinoxylated Donors Family.

  2025cites this paper
• Modulating the structural framework with electron-withdrawing groups and studying their effects on charge mobility in a new series of D-A-D based organic semiconductors

  2025cites this paper
• Perovskite solar cell efficiency prediction on the basis of structure of organic hole-transporting materials

  2025cites this paper
• Strategic Design, Synthesis, and Computational Characterization of Hole Transport Materials for Lead-Free Perovskite Solar Cells

  2025cites this paper
• Improving optoelectronic and charge transport properties of aza-BODIPY-based non-fullerene acceptors by end-capped modification for high-performance organic solar cells

  2025cites this paper
• Mechanistic Multiscale Simulations and Charge Transport Properties of Amorphous and Crystalline α‐NPD Molecular Conformations: Insights From Molecule to Material Level

  2025cites this paper
• Embedding a guest gold cluster in an organic host. Evaluation of the encapsulation nature in a Au18-superphane host-guest aggregate.

  2025cites this paper
• Accelerated discovery of high-performance small-molecule hole transport materials via molecular splicing, high-throughput screening, and machine learning

  2025cites this paper
• Optoelectronic Properties of Tetracyanoquinodimethane (TCNQ) Related Compounds for Applications to OSCs and OLEDs: A Theoretical Study.

  2025cites this paper
• Theoretical design and validation of [1,2,4]triazolo[1,5-a]pyridine-based TADF emitters through donor and linkage variations

  2025cites this paper
• Role of π‑Spacers and Acceptors in Regulating the Photophysical Properties of BTPA Donor-Based Dyes: First-Principles Approach

  2025cites this paper
• Density functional theory analysis of fluorene-based donor-π-acceptor dyes: Absorption spectral typing and performance under indoor lighting conditions.

  2025cites this paper
• Exploring the electronic properties of carbon nanoflake-based charge transport materials for perovskite solar cells: a computational study.

  2025cites this paper
• Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties

  2025cites this paper
• Synthesis, Crystal Structure and DFT Analysis of 2-(2-Chlorophenyl)-1H-benzo[d]imidazole as Charge Transport and Non-Linear Optical Material

  2025cites this paper
• Theoretical design and analysis of D–π–A–A′ organic dyes for enhanced efficiency in DSSCs by modifying donor (D) and acceptor (A) moieties

  2025cites this paper
• DFT-guided design of melanin-inspired materials for high-performance organic solar cells

  2025cites this paper
• DFT study of the spectroscopic behaviour of different iron(II)-terpyridine derivatives with application in DSSCs.

  2024cites this paper
• Ultrafast Cycloreversion of Thymine-Toluene [2 + 2] Cycloadducts by DNA Photolyase.

  2024cites this paper
• Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering.

  2024cites this paper
• Advances in theoretical calculations of organic thermoelectric materials

  2024cites this paper
• The novel non-fully-fused ring small molecule acceptors: End-capped modification investigation.

  2024cites this paper
• Theoretical study on a series of iridium(III) complexes with low-efficiency roll-off properties for application in OLEDs

  2024cites this paper
• Molecular Design of n-Type Organic Semiconductors with Ultralow Electron Reorganization Energies.

  2024cites this paper
• Effective dyes for DSSCs – important experimental and calculated parameters

  2024cites this paper
• Synthesis, crystal structure, spectral, and DFT analysis of 2-(2,3,4-trimethoxyphenyl)-1H-phenanthro[9,10-d]imidazole as charge transport material

  2024cites this paper
• Enhancement of Blue Doping-Free and Hyperfluorescent Organic Light Emitting Diode Performance through Triplet–Triplet Annihilation in the Derivatives of Anthracene and Carbazole

  2024cites this paper
• Molecularly engineered pyrrole-based hole transport materials featuring diversified structures for high-performance perovskite solar cells from first-principles

  2024cites this paper
• Effect of electron-donating and -withdrawing substitutions in naphthoquinone sensitizers: The structure engineering of dyes for DSSCs in Quantum Chemical Study

  2024cites this paper
• Tailoring van der Waals interactions in ultra-thin two dimensional metal-organic frameworks (MOFs) for photoconductive applications.

  2024cites this paper
• Tailoring Diversified Peripheral Anchor Groups in Spirofluorene‐Dithiolane‐Based Hole Transporting Materials for Efficient Organic and Perovskite Solar Cells from First‐Principle

  2024cites this paper
• Predictive cheminformatics modeling of reorganization energy (RE) for p-type organic semiconductors: Integration of quantitative read-across structure-property relationship (q-RASPR) and stacking regression analysis

  2024cites this paper
• Enhancing PCE above 16.03% via linker engineering of donor layer: A DFT study of binary all-small-molecule organic solar cells

  2024cites this paper
• Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye.

  2024cites this paper
• Slow vibrational relaxation drives ultrafast formation of photoexcited polaron pair states in glycolated conjugated polymers

  2024cites this paper
• Aided design and molecular regulatory mechanism of non-fused ring acceptors in the framework of A-D1-D2-A molecular systems

  2024cites this paper
• Enhancing the charge transport and luminescence properties of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate through complexation: a DFT and TD-DFT study

  2024cites this paper
• Rational Design and Engineering of Terminal Functional Groups in Dibenzothiophene‐Diphenylamine Small Molecular Electron Donors for Enhanced Photovoltaic Efficiency in All‐Small‐Molecule Organic Solar Cells

  2024cites this paper
• Computational Insights Into Betanin for Dsscs: Unraveling Deprotonation Variations and Identifying Optimal Anchoring Sites on TiO2

  2024cites this paper
• A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors.

  2024cites this paper
• Integrated Supervised and Unsupervised Machine Learning Approach to Map the Electrochemical Windows Over 4500 Solvents for Battery Applications.

  2024cites this paper
• Design of Isoindigo-Based Small-Molecule Donors for Bulk Heterojunction Organic Solar Cell Applications in Combination with Nonfullerene Acceptors.

  2024cites this paper
• Arylsilane derivatives of 1,3-diphenylisobenzofuran (DPBF) for better organic transistor applications and photophysical properties

  2024cites this paper
• Topochemical Synthesis of Conducting Radical Polymers

  2024cites this paper
• Electronic Couplings and Conversion Dynamics between Localized and Charge Transfer Excitations from Many-Body Green’s Functions Theory

  2024cites this paper
• Density Functional Calculation and Evaluation of the Spectroscopic Properties and Luminescent Material Application Potential of the N-Heterocyclic Platinum(II) Tetracarbene Complexes

  2024influential citation
• Substituting effect with end-capped groups on the photoelectric properties of non-fullerene acceptors for all-polymer solar cell

  2024cites this paper
• Synthesis, Crystal Structure, Spectral (IR, NMR), and Computational Analysis of 2,4-Dibromo-6-(1H-Phenanthro[9,10-d]Imidazol-2-yl)Phenol as Charge-Transport System

  2024cites this paper
• Unravelling the effect of donor-π-acceptor architecture in designing 1,3-indanedione based sensitizers for DSSC applications

  2023cites this paper
• Computational Explanation of the Photovoltaic Cells Properties of the PCBM and PC71BM Derivatives using the Density Functional Theory

  2023cites this paper
• Environmentally affable and highly efficient donor material based on cyclopentadithiophene (CPDT) framework for remarkable organic solar cells

  2023cites this paper
• Theoretical investigation of the effect of different π‐spacers on the performance of dye‐sensitized solar cells based on quinoline

  2023cites this paper
• Enhancing the Chemical Stability and Photovoltaic Properties of Highly Efficient Nonfullerene Acceptors by Chalcogen Substitution: Insights from Quantum Chemical Calculations

  2023cites this paper
• Effect of annealing temperature and capping ligands on the electron mobility and electronic structure of indium oxide nanocrystal thin films: a comparative study with oleic acid, benzoic acid, and 4-aminobenzoic acid.

  2023cites this paper
• Exploration of high-performance triptycene-based thermally activated delayed fluorescence materials via structural alteration of donor fragment

  2023cites this paper
• Charge Polarity Control in Organic Transistors of Mixed and Segregated Complexes Based on Diaminonaphthalene and Pyrene

  2023cites this paper
• PLQ-sim: A computational tool for simulating photoluminescence quenching dynamics in organic donor/acceptor blends

  2023cites this paper
• Polaronic state of conducting oligomer as a new approach to design non-lieaner optical materials: A case study of oligofurans.

  2023cites this paper
• Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications

  2023cites this paper
• Synthesis, Single-Crystal XRD, Spectral and Computational Analysis of 2-(3,4-Dimethoxyphenyl)-1H-Phenanthro[9,10-d] Imidazole as Electron-Transport and NLO Material

  2023cites this paper
• Acceptor-Induced Fluorescence of Phenolic Polymers Based on Triphenylamine Derivatives.

  2023cites this paper
• A Rational design of Dithieno-Benzo-Dithiophene based acceptors for organic solar cells

  2023cites this paper
• Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character

  2023cites this paper
• Structural Tailoring via End-capped Acceptors of Thiophene-based C-shaped Non-fullerene Compounds with A-π-A Backbone for the Exploration of Photovoltaic Response

  2023cites this paper
• Dynamic Effects on Hole Transport in Amorphous Organic Semiconductors: a Combined QM/MM and kMC Study.

  2023cites this paper
• Transfer learning for predicting reorganization energy

  2023cites this paper
• Control of charge transport in electronically active systems towards integrated biomolecular circuits (IbC).

  2023cites this paper
• Modifying a D-A-π-A-D HTM system for higher hole mobility by the meta-substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study.

  2023cites this paper
• Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

  2023cites this paper
• Understanding Effects of Alkyl Side‐Chain Density on Polaron Formation Via Electrochemical Doping in Thiophene Polymers

  2023cites this paper
• Molecular engineering of novel dithiophene-fused hole-transporting materials for highly efficient perovskite solar cells

  2023cites this paper
• Exploring the Influence of Engineering the Linker between the Donor and Acceptor Fragments on Thermally Activated Delayed Fluorescence Characteristics

  2023cites this paper
• Coarse-Grained Model for Prediction of Hole Mobility in Polyethylene

  2023cites this paper
• Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory

  2023cites this paper
• A theory study based on DFT/TD‐DFT for a series of Ir(III) complexes with the low‐efficiency roll‐off and the high‐inter‐system crossover rate properties

  2023cites this paper
• Quantum Modification of Indacenodithieno[3,2-b]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency

  2023cites this paper
• Design new organic material based on triphenylamine (TPA) with D-π-A-π-D structure used as an electron donor for organic solar cells: A DFT approach.

  2023cites this paper
• A Thermodynamic Cycle‐Based Electrochemical Windows Database of 308 Electrolyte Solvents for Rechargeable Batteries

  2023cites this paper
• WS2@PPy heterostructured high performance supercapacitor self-powered by PVDF piezoelectric separator

  2023cites this paper
• Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification.

  2023cites this paper
• Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential

  2023cites this paper