Correlated electron-hole mechanism for molecular doping in organic semiconductors

Molecular Electrical Doping of Organic Semiconductors: Fundamental Mechanisms and Emerging Dopant Design Rules

(2016) Ingo Salzmann et al.   ACCOUNTS OF CHEMICAL RESEARCH

High Conductivity in Molecularly p-Doped Diketopyrrolopyrrole-Based Polymer: The Impact of a High Dopant Strength and Good Structural Order

(2016) Yevhen Karpov et al.   ADVANCED MATERIALS

Unraveling Unprecedented Charge Carrier Mobility through Structure Property Relationship of Four Isomers of Didodecyl[1]benzothieno[3,2-b][1]benzothiophene

(2016) Yusuke Tsutsui et al.   ADVANCED MATERIALS

Dielectric properties of crystalline organic molecular films in the limit of zero overlap

(2016) Gabriele D’Avino et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes

(2016) Tonatiuh Rangel et al.   Journal of Chemical Theory and Computation

Quasi-Particle Self-Consistent GW for Molecules

(2016) F. Kaplan et al.   Journal of Chemical Theory and Computation

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

(2016) Joseph W. Knight et al.   Journal of Chemical Theory and Computation

Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids

(2016) Jing Li et al.   Journal of Physical Chemistry Letters

Charge Separation and Recombination at Polymer–Fullerene Heterojunctions: Delocalization and Hybridization Effects

(2016) Gabriele D’Avino et al.   Journal of Physical Chemistry Letters

Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics

(2016) Gabriele D’Avino et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

2D coherent charge transport in highly ordered conducting polymers doped by solid state diffusion

(2016) Keehoon Kang et al.   NATURE MATERIALS

Madelung and Hubbard interactions in polaron band model of doped organic semiconductors

(2016) Rui-Qi Png et al.   Nature Communications

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

(2015) Fabien Bruneval et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set

(2015) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Charge-transfer crystallites as molecular electrical dopants

(2015) Henry Méndez et al.   Nature Communications

Probing the energy levels in hole-doped molecular semiconductors

(2015) Stefanie Winkler et al.   Materials Horizons

Electronic Polarization in Organic Crystals: A Comparative Study of Induced Dipoles and Intramolecular Charge Redistribution Schemes

(2014) Gabriele D’Avino et al.   Journal of Chemical Theory and Computation

Charge transfer in and conductivity of molecularly doped thiophene-based copolymers

(2014) Fatemeh Ghani et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Doping of Organic Semiconductors: Impact of Dopant Strength and Electronic Coupling

(2013) Henry Méndez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The chemical and structural origin of efficient p-type doping in P3HT

(2013) Duc T. Duong et al.   ORGANIC ELECTRONICS

Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

(2013) Viktor Atalla et al.   PHYSICAL REVIEW B

Comprehensive picture ofp-type doping of P3HT with the molecular acceptor F4TCNQ

(2013) P. Pingel et al.   PHYSICAL REVIEW B

Unraveling the Mechanism of Molecular Doping in Organic Semiconductors

(2012) Alexander Mityashin et al.   ADVANCED MATERIALS

Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory

(2012) Björn Baumeier et al.   Journal of Chemical Theory and Computation

Intermolecular Hybridization Governs Molecular Electrical Doping

(2012) Ingo Salzmann et al.   PHYSICAL REVIEW LETTERS

Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study

(2012) I. Duchemin et al.   PHYSICAL REVIEW LETTERS

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

(2011) Gjergji Sini et al.   Journal of Chemical Theory and Computation

Structural phase transition in pentacene caused by molecular doping and its effect on charge carrier mobility

(2011) Hans Kleemann et al.   ORGANIC ELECTRONICS

Structure and X-ray spectrum of crystalline poly(3-hexylthiophene) from DFT-van der Waals calculations

(2011) Renato Colle et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

Ionization in organic thin films: Electrostatic potential, electronic polarization, and dopants in pentacene films

(2011) Benjamin J. Topham et al.   PHYSICAL REVIEW B

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Charge-Transfer Localization in Molecularly Doped Thiophene-Based Donor Polymers

(2010) Patrick Pingel et al.   Journal of Physical Chemistry Letters

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

(2010) Tomo Sakanoue et al.   NATURE MATERIALS

Isolated molecular dopants in pentacene observed by scanning tunneling microscopy

(2009) Sieu D. Ha et al.   PHYSICAL REVIEW B

Symmetry Breaking in Octupolar Chromophores:  Solvatochromism and Electroabsorption

(2008) Francesca Terenziani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states

(2008) Arnim Hellweg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS