From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

Study of the Hole and Electron Transport in Amorphous 9,10-Di-(2′-naphthyl)anthracene: The First-Principles Approach

(2013) Haoyuan Li et al.   Journal of Physical Chemistry C

Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals

(2013) Linjun Wang et al.   Journal of Physical Chemistry Letters

Tailor-Made Highly Luminescent and Ambipolar Transporting Organic Mixed Stacked Charge-Transfer Crystals: An Isometric Donor–Acceptor Approach

(2013) Sang Kyu Park et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intrinsic charge transport in single crystals of organic molecular semiconductors: A theoretical perspective

(2013) Veaceslav Coropceanu et al.   MRS BULLETIN

Measurement of molecular motion in organic semiconductors by thermal diffuse electron scattering

(2013) Alexander S. Eggeman et al.   NATURE MATERIALS

An efficient strategy for improving carrier transport performance – Introducing fluorine into aryl substituted tetracene

(2013) Bing Zhang et al.   ORGANIC ELECTRONICS

Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer

(2013) Junfeng Ren et al.   PHYSICAL REVIEW B

From electronic excited state theory to the property predictions of organic optoelectronic materials

(2013) ZhiGang Shuai et al.   Science China-Chemistry

Polaron hopping mediated by nuclear tunnelling in semiconducting polymers at high carrier density

(2013) Kamal Asadi et al.   Nature Communications

Toward Quantitative Prediction of Charge Mobility in Organic Semiconductors: Tunneling Enabled Hopping Model

(2012) Hua Geng et al.   ADVANCED MATERIALS

Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters

(2012) Tammie Nelson et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation

(2012) Yuanping Yi et al.   JOURNAL OF CHEMICAL PHYSICS

Fascinating effect of dehydrogenation on the transport properties of N-heteropentacenes: transformation from p- to n-type semiconductor

(2012) Xiao-Dan Tang et al.   JOURNAL OF MATERIALS CHEMISTRY

Electron Mobilities of n-Type Organic Semiconductors from Time-Dependent Wavepacket Diffusion Method: Pentacenequinone Derivatives

(2012) WeiWei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Challenges for the Accurate Simulation of Anisotropic Charge Mobilities through Organic Molecular Crystals: The β Phase of mer-Tris(8-hydroxyquinolinato)aluminum(III) (Alq3) Crystal

(2012) Shiwei Yin et al.   Journal of Physical Chemistry C

Fullerene/Cobalt Porphyrin Hybrid Nanosheets with Ambipolar Charge Transporting Characteristics

(2012) Takatsugu Wakahara et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fullerene/Sulfur-Bridged Annulene Cocrystals: Two-Dimensional Segregated Heterojunctions with Ambipolar Transport Properties and Photoresponsivity

(2012) Jing Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles prediction of charge mobility in carbon and organic nanomaterials

(2012) Jinyang Xi et al.   Nanoscale

Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors

(2012) Lili Lin et al.   ORGANIC ELECTRONICS

Symmetry effects on nonlocal electron-phonon coupling in organic semiconductors

(2012) Yuan Li et al.   PHYSICAL REVIEW B

Band-Like Electron Transport in Organic Transistors and Implication of the Molecular Structure for Performance Optimization

(2011) Nikolas A. Minder et al.   ADVANCED MATERIALS

The Position of Nitrogen in N-Heteropentacenes Matters

(2011) Zhixiong Liang et al.   ADVANCED MATERIALS

Charge transport in high mobility molecular semiconductors: classical models and new theories

(2011) Alessandro Troisi   CHEMICAL SOCIETY REVIEWS

Charge transfer in organic molecules for solar cells: theoretical perspective

(2011) Yi Zhao et al.   CHEMICAL SOCIETY REVIEWS

Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors

(2011) Hua Geng et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic disorder in molecular semiconductors: Charge transport in two dimensions

(2011) Alessandro Troisi   JOURNAL OF CHEMICAL PHYSICS

Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors

(2011) Victor Rühle et al.   Journal of Chemical Theory and Computation

A Promising Approach to Obtain Excellent n-Type Organic Field-Effect Transistors: Introducing Pyrazine Ring

(2011) Xian-Kai Chen et al.   Journal of Physical Chemistry C

Inkjet printing of single-crystal films

(2011) Hiromi Minemawari et al.   NATURE

Theoretical investigation of charge injection and transport properties of novel organic semiconductor materials—cyclic oligothiophenes

(2011) Xian-Kai Chen et al.   ORGANIC ELECTRONICS

Electronic transport within a quasi-two-dimensional model for rubrene single-crystal field effect transistors

(2011) F. Gargiulo et al.   PHYSICAL REVIEW B

Transport properties and optical conductivity of the adiabatic Su-Schrieffer-Heeger model: A showcase study for rubrene-based field effect transistors

(2011) V. Cataudella et al.   PHYSICAL REVIEW B

Temperature dependence of exciton and charge carrier dynamics in organic thin films

(2011) A. D. Platt et al.   PHYSICAL REVIEW B

Band Dispersion and Electronic Lifetimes in Crystalline Organic Semiconductors

(2011) S. Ciuchi et al.   PHYSICAL REVIEW LETTERS

From computational discovery to experimental characterization of a high hole mobility organic crystal

(2011) Anatoliy N. Sokolov et al.   Nature Communications

High-Performance Air-Stable n-Type Organic Transistors Based on Core-Chlorinated Naphthalene Tetracarboxylic Diimides

(2010) Joon Hak Oh et al.   ADVANCED FUNCTIONAL MATERIALS

Organic Single Crystal Field-effect Transistors Based on 6H-pyrrolo[3,2-b:4,5-b´]bis[1,4]benzothiazine and its Derivatives

(2010) Zhongming Wei et al.   ADVANCED MATERIALS

Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level

(2010) Zhigang Shuai et al.   ADVANCED MATERIALS

On the Interfragment Exchange in the X-Pol Method

(2010) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene

(2010) Roel S. Sánchez-Carrera et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solution-Processed, High-Performance Nanoribbon Transistors Based on Dithioperylene

(2010) Wei Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Band-like temperature dependence of mobility in a solution-processed organic semiconductor

(2010) Tomo Sakanoue et al.   NATURE MATERIALS

Multiscale study of charge mobility of organic semiconductor with dynamic disorders

(2010) Linjun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Peierls and Holstein carrier-phonon coupling in crystalline rubrene

(2010) Alberto Girlando et al.   PHYSICAL REVIEW B

Universal Scaling in Highly Doped Conducting Polymer Films

(2010) A. J. Kronemeijer et al.   PHYSICAL REVIEW LETTERS

Highest-Occupied-Molecular-Orbital Band Dispersion of Rubrene Single Crystals as Observed by Angle-Resolved Ultraviolet Photoelectron Spectroscopy

(2010) Shin-ichi Machida et al.   PHYSICAL REVIEW LETTERS

Computational methods for design of organic materials with high charge mobility

(2009) Linjun Wang et al.   CHEMICAL SOCIETY REVIEWS

A Meaningful Analogue of Pentacene: Charge Transport, Polymorphs, and Electronic Structures of Dihydrodiazapentacene

(2009) Qin Tang et al.   CHEMISTRY OF MATERIALS

Electron Transfer Parameters of Triisopropylsilylethynyl-Substituted Oligoacenes

(2009) Olga Lobanova Griffith et al.   Journal of Physical Chemistry C

High Electron Mobility in Vacuum and Ambient for PDIF-CN2Single-Crystal Transistors

(2009) Anna S. Molinari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Correlating Carrier Type with Frontier Molecular Orbital Energy Levels in Organic Thin Film Transistors of Functionalized Acene Derivatives

(2009) Ming L. Tang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Resistive Molecular Memories: Influence of Molecular Parameters on the Electrical Bistability

(2009) Simone Di Motta et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-Performance Air-Stable n-Channel Organic Thin Film Transistors Based on Halogenated Perylene Bisimide Semiconductors

(2009) Rüdiger Schmidt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A high-mobility electron-transporting polymer for printed transistors

(2009) He Yan et al.   NATURE

Nonlinear transport in semiconducting polymers at high carrier densities

(2009) Jonathan D. Yuen et al.   NATURE MATERIALS

Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene

(2009) Guangjun Nan et al.   PHYSICAL REVIEW B

Modeling Electron and Hole Transport in Fluoroarene-Oligothiopene Semiconductors: Investigation of Geometric and Electronic Structure Properties

(2008) S. E. Koh et al.   ADVANCED FUNCTIONAL MATERIALS

Influences of Crystal Structures and Molecular Sizes on the Charge Mobility of Organic Semiconductors: Oligothiophenes

(2008) Xiaodi Yang et al.   CHEMISTRY OF MATERIALS

Chromophore Fluorination Enhances Crystallization and Stability of Soluble Anthradithiophene Semiconductors

(2008) Sankar Subramanian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Naphthalenedicarboximide- vs Perylenedicarboximide-Based Copolymers. Synthesis and Semiconducting Properties in Bottom-Gate N-Channel Organic Transistors

(2008) Zhihua Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY