Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport

Probing the Energy Level Alignment and the Correlation with Open-Circuit Voltage in Solution-Processed Polymeric Bulk Heterojunction Photovoltaic Devices

(2016) Qing-Dan Yang et al.   ACS Applied Materials & Interfaces

Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors

(2016) Sean M. Ryno et al.   ACS Applied Materials & Interfaces

Photophysical and Morphological Implications of Single-Strand Conjugated Polymer Folding in Solution

(2016) Thomas J. Fauvell et al.   CHEMISTRY OF MATERIALS

Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model

(2016) Zilong Zheng et al.   Journal of Physical Chemistry Letters

All-Polymer Solar Cell Performance Optimized via Systematic Molecular Weight Tuning of Both Donor and Acceptor Polymers

(2016) Nanjia Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fermi level, work function and vacuum level

(2016) Antoine Kahn   Materials Horizons

Interfacial energy level alignments between low-band-gap polymer PTB7 and indium zinc oxide anode

(2015) Dongguen Shin et al.   Applied Physics Express

Recent Advances in Bulk Heterojunction Polymer Solar Cells

(2015) Luyao Lu et al.   CHEMICAL REVIEWS

Nanoscale transport of charge-transfer states in organic donor–acceptor blends

(2015) P. B. Deotare et al.   NATURE MATERIALS

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

(2015) Adam Kubas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory investigation of opto-electronic properties of thieno[3,4-b]thiophene and benzodithiophene polymer and derivatives and their applications in solar cell

(2015) Mehri Javan Khoshkholgh et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

High-performance ternary blend polymer solar cells involving both energy transfer and hole relay processes

(2015) Luyao Lu et al.   Nature Communications

Understanding Open-Circuit Voltage Loss through the Density of States in Organic Bulk Heterojunction Solar Cells

(2015) Samuel D. Collins et al.   Advanced Energy Materials

Drift-Diffusion Modeling of the Effects of Structural Disorder and Carrier Mobility on the Performance of Organic Photovoltaic Devices

(2015) Benjamin Y. Finck et al.   Physical Review Applied

Conjugated Polymer Energy Level Shifts in Lithium-Ion Battery Electrolytes

(2014) Charles Kiseok Song et al.   ACS Applied Materials & Interfaces

Understanding Low Bandgap Polymer PTB7 and Optimizing Polymer Solar Cells Based on It

(2014) Luyao Lu et al.   ADVANCED MATERIALS

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

(2014) Adam Kubas et al.   JOURNAL OF CHEMICAL PHYSICS

Low-Energy Inverse Photoemission Study on the Electron Affinities of Fullerene Derivatives for Organic Photovoltaic Cells

(2014) Hiroyuki Yoshida   Journal of Physical Chemistry C

Coherent and Diffusive Time Scales for Exciton Dissociation in Bulk Heterojunction Photovoltaic Cells

(2014) K. Birgitta Whaley et al.   Journal of Physical Chemistry C

Influence of Molecular Shape on Solid-State Packing in Disordered PC61BM and PC71BM Fullerenes

(2014) Monika Williams et al.   Journal of Physical Chemistry Letters

Structural and Conformational Dispersion in the Rational Design of Conjugated Polymers

(2014) Nicholas E. Jackson et al.   MACROMOLECULES

Ternary blend polymer solar cells with enhanced power conversion efficiency

(2014) Luyao Lu et al.   Nature Photonics

Electronic structure of fullerene derivatives in organic photovoltaics

(2014) Rie Nakanishi et al.   ORGANIC ELECTRONICS

Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations

(2014) Long-Hua Li et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

The Scope and Limitations of Ternary Blend Organic Photovoltaics

(2014) Brett M. Savoie et al.   Advanced Energy Materials

25th Anniversary Article: Rise to Power - OPV-Based Solar Parks

(2013) Frederik C. Krebs et al.   ADVANCED MATERIALS

Multiple state representation scheme for organic bulk heterojunction solar cells: A novel analysis perspective

(2013) Mario Einax et al.   EPL

A novel approach for the characterization of a bilayer of phenyl-c71-butyric-acid-methyl ester and pentacene using ultraviolet photoemission spectroscopy and argon gas cluster ion beam sputtering process

(2013) Dong-Jin Yun et al.   JOURNAL OF APPLIED PHYSICS

Nanostructures and Electronic Properties of a High-Efficiency Electron-Donating Polymer

(2013) Ram S. Bhatta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electrostatic Effects at Organic Semiconductor Interfaces: A Mechanism for “Cold” Exciton Breakup

(2013) Shane R. Yost et al.   Journal of Physical Chemistry C

Efficient Computational Screening of Organic Polymer Photovoltaics

(2013) Ilana Y. Kanal et al.   Journal of Physical Chemistry Letters

Impact of Regiochemistry and Isoelectronic Bridgehead Substitution on the Molecular Shape and Bulk Organization of Narrow Bandgap Chromophores

(2013) Gregory C. Welch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How Do Disorder, Reorganization, and Localization Influence the Hole Mobility in Conjugated Copolymers?

(2013) Sebastian T. Hoffmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic structure and surface morphology of [6,6]-phenyl-C71-butyric acid methyl ester films

(2013) Ayumi Nogimura et al.   ORGANIC ELECTRONICS

Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics

(2013) Brett M. Savoie et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constrained density functional theory applied to electron tunnelling between defects in MgO

(2013) Jochen Blumberger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Mobility edge phenomenon in a Hubbard chain: A mean field study

(2013) Santanu K. Maiti et al.   PHYSICS LETTERS A

Chain conformations dictate multiscale charge transport phenomena in disordered semiconducting polymers

(2013) R. Noriega et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Efficiency of bulk-heterojunction organic solar cells

(2013) M.C. Scharber et al.   PROGRESS IN POLYMER SCIENCE

Correlating molecular morphology with optoelectronic function in solar cells based on low band-gap copolymer:fullerene blends

(2013) Tao Wang et al.   Journal of Materials Chemistry C

Mind the gap!

(2013) Jean-Luc Bredas   Materials Horizons

High-Efficiency Inverted Polymer Solar Cells with Double Interlayer

(2012) Jegadesan Subbiah et al.   ACS Applied Materials & Interfaces

Overcoming efficiency challenges in organic solar cells: rational development of conjugated polymers

(2012) Hae Jung Son et al.   Energy & Environmental Science

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

Polymer solar cells

(2012) Gang Li et al.   Nature Photonics

Energy level alignment in PCDTBT:PC70BM solar cells: Solution processed NiOx for improved hole collection and efficiency

(2012) Erin L. Ratcliff et al.   ORGANIC ELECTRONICS

Yield of exciton dissociation in a donor–acceptor photovoltaic junction

(2012) Guangqi Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Recombination in Polymer:Fullerene Solar Cells with Open-Circuit Voltages Approaching and Exceeding 1.0 V

(2012) Eric T. Hoke et al.   Advanced Energy Materials

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

(2011) Alessandro Troisi   CHEMICAL SOCIETY REVIEWS

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

(2011) Roberto Olivares-Amaya et al.   Energy & Environmental Science

Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors

(2011) Seth Difley et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Insight Into the Energy Levels at the Organic Donor/Acceptor Interface: A Quantum Mechanics/Molecular Mechanics Study

(2011) Shane R. Yost et al.   Journal of Physical Chemistry C

Heterojunction Organic Photovoltaic Cells as Molecular Heat Engines: A Simple Model for the Performance Analysis

(2011) Mario Einax et al.   Journal of Physical Chemistry C

Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM Interface

(2011) Tao Liu et al.   Journal of Physical Chemistry C

Hierarchical Nanomorphologies Promote Exciton Dissociation in Polymer/Fullerene Bulk Heterojunction Solar Cells

(2011) Wei Chen et al.   NANO LETTERS

Outlook Brightens for Plastic Solar Cells

(2011) R. F. Service   SCIENCE

A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

(2011) Chad Risko et al.   Chemical Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Impact of Polymer Regioregularity on Charge Transport and Efficiency of P3HT:PCBM Photovoltaic Devices

(2010) Ralf Mauer et al.   ADVANCED FUNCTIONAL MATERIALS

Architecture of Qbox: A scalable first-principles molecular dynamics code

(2010) F. Gygi   IBM JOURNAL OF RESEARCH AND DEVELOPMENT

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

(2010) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

(2010) Simone Kossmann et al.   Journal of Chemical Theory and Computation

Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston−Ruedenberg Localized Diabatization†

(2010) Joseph E. Subotnik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Charge transport in organic crystals: interplay of band transport, hopping and electron–phonon scattering

(2010) Frank Ortmann et al.   NEW JOURNAL OF PHYSICS

Charge transport in organic crystals: Theory and modelling

(2010) Frank Ortmann et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

A Realistic Description of the Charge Carrier Wave Function in Microcrystalline Polymer Semiconductors

(2009) D. L. Cheung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

The Influence of Poly(3-hexylthiophene) Regioregularity on Fullerene-Composite Solar Cell Performance

(2008) Claire H. Woo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY