Evaluation-oriented exploration of photo energy conversion systems: from fundamental optoelectronics and material screening to the combination with data science

Quantum Chemistry in the Age of Machine Learning

(2020) Pavlo O. Dral   Journal of Physical Chemistry Letters

High-efficiency organic solar cells with low non-radiative recombination loss and low energetic disorder

(2020) Sha Liu et al.   Nature Photonics

Modulation of the solid-state luminescent properties of conjugated polymers by changing the connecting points of flexible boron element blocks

(2020) Kazuo Tanaka et al.   POLYMER JOURNAL

Single‐Junction Organic Photovoltaic Cells with Approaching 18% Efficiency

(2020) Yong Cui et al.   ADVANCED MATERIALS

Exploring the Relationship between Effective Mass, Transient Photoconductivity, and Photocatalytic Activity of SrxPb1–xBiO2Cl (x = 0–1) Oxyhalides

(2020) Hajime Suzuki et al.   CHEMISTRY OF MATERIALS

How the Mixed Cations (Guanidium, Formamidinium, and Phenylethylamine) in Tin Iodide Perovskites Affect Their Charge Carrier Dynamics and Solar Cell Characteristics

(2020) Eita Nakanishi et al.   Journal of Physical Chemistry Letters

New Phase for Organic Solar Cell Research: Emergence of Y-Series Electron Acceptors and Their Perspectives

(2020) Shuixing Li et al.   ACS Energy Letters

Optoelectronic and Energy Level Exploration of Bismuth and Antimony-Based Materials for Lead-Free Solar Cells

(2020) Ryosuke Nishikubo et al.   CHEMISTRY OF MATERIALS

Unveiling defect-mediated carrier dynamics in monolayer semiconductors by spatiotemporal microwave imaging

(2020) Zhaodong Chu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ag-(Bi, Sb, In, Ga)-I Solar Cells: Impacts of Elemental Composition and Additives on the Charge Carrier Dynamics and Crystal Structures

(2020) Fumiya Iyoda et al.   ACS Applied Energy Materials

Molecular Orientation Change in Naphthalene Diimide Thin Films Induced by Removal of Thermally Cleavable Substituents

(2019) Tomoya Nakamura et al.   CHEMISTRY OF MATERIALS

Electronic transport of organic-inorganic hybrid perovskites from first-principles and machine learning

(2019) Limeng Li et al.   APPLIED PHYSICS LETTERS

Toward Design of Novel Materials for Organic Electronics

(2019) Pascal Friederich et al.   ADVANCED MATERIALS

Complex Photoconductivity Reveals How the Nonstoichiometric Sr/Ti Affects the Charge Dynamics of a SrTiO3 Photocatalyst

(2019) Kento Yamada et al.   Journal of Physical Chemistry Letters

Look beyond the surface: recent progress in applications of surface-segregated monolayers for organic electronics

(2019) Keisuke Tajima   POLYMER JOURNAL

Insights from Machine Learning Techniques for Predicting the Efficiency of Fullerene Derivatives‐Based Ternary Organic Solar Cells at Ternary Blend Design

(2019) Min‐Husan Lee   Advanced Energy Materials

Photoconductivity–Lifetime Product Correlates Well with the Photocatalytic Activity of Oxyhalides Bi4TaO8Cl and PbBiO2Cl: An Approach to Boost Their O2 Evolution Rates

(2019) Hajime Suzuki et al.   ACS Energy Letters

A Wavy Two-Dimensional Covalent Organic Framework from Core-Twisted Polycyclic Aromatic Hydrocarbons

(2019) Marta Martínez-Abadía et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hooking Together Sigmoidal Monomers into Supramolecular Polymers

(2019) Marco Carini et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Soft chromophore featured liquid porphyrins and their utilization toward liquid electret applications

(2019) Avijit Ghosh et al.   Nature Communications

A high throughput molecular screening for organic electronics via machine learning: present status and perspective

(2019) Akinori Saeki et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Measuring Photoexcited Free Charge Carriers in Mono- to Few-Layer Transition-Metal Dichalcogenides with Steady-State Microwave Conductivity

(2019) Jeffrey L. Blackburn et al.   Journal of Physical Chemistry Letters

Semiconductive Nature of Lead-Based Metal–Organic Frameworks with Three-Dimensionally Extended Sulfur Secondary Building Units

(2019) Yoshinobu Kamakura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Readily Processable Hole-Transporting Peropyrene Gels

(2018) Marta Martínez-Abadía et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nonfullerene Acceptor Molecules for Bulk Heterojunction Organic Solar Cells

(2018) Guangye Zhang et al.   CHEMICAL REVIEWS

Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

(2018) Jack Yang et al.   CHEMISTRY OF MATERIALS

Computer-Aided Screening of Conjugated Polymers for Organic Solar Cell: Classification by Random Forest

(2018) Shinji Nagasawa et al.   Journal of Physical Chemistry Letters

Machine learning for the structure–energy–property landscapes of molecular crystals

(2018) Félix Musil et al.   Chemical Science

Two-step synthesis of Sillén–Aurivillius type oxychlorides to enhance their photocatalytic activity for visible-light-induced water splitting

(2018) Akinobu Nakada et al.   Journal of Materials Chemistry A

Anomalous Dielectric Behavior of a Pb/Sn Perovskite: Effect of Trapped Charges on Complex Photoconductivity

(2018) Kento Yamada et al.   ACS Photonics

Charge-Carrier Dynamics and Crystalline Texture of Layered Ruddlesden–Popper Hybrid Lead Iodide Perovskite Thin Films

(2018) Naveen R. Venkatesan et al.   ACS Energy Letters

Lead Bismuth Oxyhalides PbBiO2X (X = Cl, Br) as Visible-Light-Responsive Photocatalysts for Water Oxidation: Role of Lone-Pair Electrons in Valence Band Engineering

(2018) Hajime Suzuki et al.   CHEMISTRY OF MATERIALS

Photoconductivity of Pb-Sn Perovskite Induced by UV Pump and IR Push Pulses

(2018) Kento Yamada et al.   JOURNAL OF PHOTOPOLYMER SCIENCE AND TECHNOLOGY

Solution-Processed Bi2S3 Photoresistor Film To Mitigate a Trade-off between Morphology and Electronic Properties

(2018) Ryosuke Nishikubo et al.   Journal of Physical Chemistry Letters

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

(2018) Shuaihua Lu et al.   Nature Communications

Steady-state microwave conductivity reveals mobility-lifetime product in methylammonium lead iodide

(2018) John G. Labram et al.   APPLIED PHYSICS LETTERS

High-Throughput Screening of Lead-Free Perovskite-like Materials for Optoelectronic Applications

(2017) Ankit Jain et al.   Journal of Physical Chemistry C

Hole Relaxation in Polymer:Fullerene Solar Cells Examined by the Simultaneous Measurement of Time-of-Flight and Time-Resolved Microwave Conductivity

(2017) Yoshiki Shimata et al.   Journal of Physical Chemistry C

Charge Separation and Triplet Exciton Formation Pathways in Small-Molecule Solar Cells as Studied by Time-Resolved EPR Spectroscopy

(2017) Stuart A. J. Thomson et al.   Journal of Physical Chemistry C

Minute-Scale Degradation and Shift of Valence-Band Maxima of (CH3NH3)SnI3 and HC(NH2)2SnI3 Perovskites upon Air Exposure

(2017) Ryosuke Nishikubo et al.   Journal of Physical Chemistry C

Cation Dynamics in Mixed-Cation (MA)x(FA)1–xPbI3 Hybrid Perovskites from Solid-State NMR

(2017) Dominik J. Kubicki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets

(2017) Alexandru Korotcov et al.   MOLECULAR PHARMACEUTICS

SILAR deposited Bi 2 S 3 thin film towards electrochemical supercapacitor

(2017) Shrikant S. Raut et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Low Data Drug Discovery with One-Shot Learning

(2017) Han Altae-Tran et al.   ACS Central Science

Nanosheets of an Organic Molecular Assembly from Aqueous Medium Exhibit High Solid-State Emission and Anisotropic Charge-Carrier Mobility

(2016) Samrat Ghosh et al.   ADVANCED MATERIALS

Quantum regime of a free-electron laser: relativistic approach

(2016) Peter Kling et al.   APPLIED PHYSICS B-LASERS AND OPTICS

Organic Optoelectronic Materials: Mechanisms and Applications

(2016) Oksana Ostroverkhova   CHEMICAL REVIEWS

Computational materials design of crystalline solids

(2016) Keith T. Butler et al.   CHEMICAL SOCIETY REVIEWS

Materials informatics: a journey towards material design and synthesis

(2016) Keisuke Takahashi et al.   DALTON TRANSACTIONS

Transient Absorption Spectroscopy for Polymer Solar Cells

(2016) Hideo Ohkita et al.   IEEE JOURNAL OF SELECTED TOPICS IN QUANTUM ELECTRONICS

Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility

(2016) Yoshiki Shimata et al.   Journal of Physical Chemistry C

Limits of Carrier Diffusion in n-Type and p-Type CH3NH3PbI3 Perovskite Single Crystals

(2016) Octavi E. Semonin et al.   Journal of Physical Chemistry Letters

Supramolecular Scaffold for Tailoring the Two-Dimensional Assembly of Functional Molecular Units into Organic Thin Films

(2016) Franco King-Chi Leung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Geometries, Electronic Couplings, and Hole Dissociation Dynamics of Photoinduced Electron–Hole Pairs in Polyhexylthiophene–Fullerene Dyads Rigidly Linked by Oligophenylenes

(2016) Taku Miura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Direct–indirect character of the bandgap in methylammonium lead iodide perovskite

(2016) Eline M. Hutter et al.   NATURE MATERIALS

Rapid thermal evaporation of Bi2S3 layer for thin film photovoltaics

(2016) Huaibing Song et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

Quantifying Hole Transfer Yield from Perovskite to Polymer Layer: Statistical Correlation of Solar Cell Outputs with Kinetic and Energetic Properties

(2016) Naoki Ishida et al.   ACS Photonics

XMDYNandXATOM: versatile simulation tools for quantitative modeling of X-ray free-electron laser induced dynamics of matter

(2016) Zoltan Jurek et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Sub-ns triplet state formation by non-geminate recombination in PSBTBT:PC70BM and PCPDTBT:PC60BM organic solar cells

(2015) Fabian Etzold et al.   Energy & Environmental Science

Simulated evolution of fluorophores for light emitting diodes

(2015) Yinan Shu et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure Modulation of Backbone Conformation and Intermolecular Distance of Conjugated Polymers Toward Understanding the Dynamism of π-Figuration of their Conjugated System

(2015) Yuki Noguchi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge Carriers in Planar and Meso-Structured Organic–Inorganic Perovskites: Mobilities, Lifetimes, and Concentrations of Trap States

(2015) Eline M. Hutter et al.   Journal of Physical Chemistry Letters

On the role of local charge carrier mobility in the charge separation mechanism of organic photovoltaics

(2015) Saya Yoshikawa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Models of charge pair generation in organic solar cells

(2015) Sheridan Few et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Size and bandgap tunability in Bi2S3 colloidal nanocrystals and its effect in solution processed solar cells

(2015) María Bernechea et al.   Journal of Materials Chemistry A

Magnetically Induced Anisotropic Orientation of Graphene Oxide Locked by in Situ Hydrogelation

(2014) Linlin Wu et al.   ACS Nano

On-Top π-Stacking of Quasiplanar Molecules in Hole-Transporting Materials: Inducing Anisotropic Carrier Mobility in Amorphous Films

(2014) Atsushi Wakamiya et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Physical properties of chemically deposited Bi2S3 thin films using two post-deposition treatments

(2014) H. Moreno-García et al.   APPLIED SURFACE SCIENCE

Aromaticity from the Viewpoint of Molecular Geometry: Application to Planar Systems

(2014) Tadeusz M. Krygowski et al.   CHEMICAL REVIEWS

Frequency-Modulated Gigahertz Complex Conductivity of TiO2 Nanoparticles: Interplay of Free and Shallowly Trapped Electrons

(2014) Akinori Saeki et al.   Journal of Physical Chemistry C

Improved Understanding of the Electronic and Energetic Landscapes of Perovskite Solar Cells: High Local Charge Carrier Mobility, Reduced Recombination, and Extremely Shallow Traps

(2014) Hikaru Oga et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Organometal Halide Perovskite Solar Cell Materials Rationalized: Ultrafast Charge Generation, High and Microsecond-Long Balanced Mobilities, and Slow Recombination

(2014) Carlito S. Ponseca et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charge carrier mobility in organic molecular materials probed by electromagnetic waves

(2014) Shu Seki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semiconducting polymers based on electron-deficient π-building units

(2014) Itaru Osaka   POLYMER JOURNAL

Fluorination of Benzothiadiazole–Benzobisthiazole Copolymer Leads to Additive-Free Processing with Meliorated Solar Cell Performance

(2014) Anesh Gopal et al.   ACS Sustainable Chemistry & Engineering

Benzobisthiazole as Weak Donor for Improved Photovoltaic Performance: Microwave Conductivity Technique Assisted Molecular Engineering

(2013) Masashi Tsuji et al.   ADVANCED FUNCTIONAL MATERIALS

How High Local Charge Carrier Mobility and an Energy Cascade in a Three-Phase Bulk Heterojunction Enable >90% Quantum Efficiency

(2013) Timothy M. Burke et al.   ADVANCED MATERIALS

Materials Design Considerations for Charge Generation in Organic Solar Cells

(2013) Stoichko D. Dimitrov et al.   CHEMISTRY OF MATERIALS

Crystalline Supramolecular Nanofibers Based on Dehydrobenzoannulene Derivatives

(2013) Hajime Shigemitsu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Covalent Modular Approach for Dimension-Controlled Self-Organization of Perylene Bisimide Dyes

(2013) Xu Lin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Synthesis and serendipity in boron chemistry: A 50 year perspective

(2013) Russell N. Grimes   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Revealing the Dynamics of Charge Carriers in Polymer:Fullerene Blends Using Photoinduced Time-Resolved Microwave Conductivity

(2013) Tom J. Savenije et al.   Journal of Physical Chemistry C

Broadband Ultrafast Photoluminescence Spectroscopy Resolves Charge Photogeneration via Delocalized Hot Excitons in Polymer:Fullerene Photovoltaic Blends

(2013) Kai Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Nonvolatile liquid anthracenes for facile full-colour luminescence tuning at single blue-light excitation

(2013) Sukumaran Santhosh Babu et al.   Nature Communications

Evaluation of Intrinsic Charge Carrier Transport at Insulator-Semiconductor Interfaces Probed by a Non-Contact Microwave-Based Technique

(2013) Yoshihito Honsho et al.   Scientific Reports

Boosting photovoltaic performance of a benzobisthiazole based copolymer: a device approach using a zinc oxide electron transport layer

(2013) Akinori Saeki et al.   Journal of Materials Chemistry A

Comprehensive Approach to Intrinsic Charge Carrier Mobility in Conjugated Organic Molecules, Macromolecules, and Supramolecular Architectures

(2012) Akinori Saeki et al.   ACCOUNTS OF CHEMICAL RESEARCH

Amphiphilic Design of a Discotic Liquid-Crystalline Molecule for Dipole Manipulation: Hierarchical Columnar Assemblies with a 2D Superlattice Structure

(2012) Ming-Che Yeh et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Self-Organization of Hydrogen-Bonding Naphthalene Chromophores into J-type Nanorings and H-type Nanorods: Impact of Regioisomerism

(2012) Shiki Yagai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Calculating the Efficiency of Exciton Dissociation at the Interface between a Conjugated Polymer and an Electron Acceptor

(2012) S. D. Baranovskii et al.   Journal of Physical Chemistry Letters

A Versatile Approach to Organic Photovoltaics Evaluation Using White Light Pulse and Microwave Conductivity

(2012) Akinori Saeki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fifty Years of Ziegler–Natta Polymerization: From Serendipity to Science. A Personal Account

(2012) John J. Eisch   ORGANOMETALLICS

Thermodynamic Efficiency Limit of Molecular Donor-Acceptor Solar Cells and its Application to Diindenoperylene/C60-Based Planar Heterojunction Devices

(2012) Mark Gruber et al.   Advanced Energy Materials

The Induced Magnetic Field

(2011) Rafael Islas et al.   ACCOUNTS OF CHEMICAL RESEARCH

Morphology effects on charge generation and recombination dynamics at ZnPc:C60 bulk hetero-junctions using time-resolved terahertz spectroscopy

(2011) Andreas F. Bartelt et al.   APPLIED PHYSICS LETTERS

Aryl−Perfluoroaryl Substituted Tetracene: Induction of Face-to-Face π−π Stacking and Enhancement of Charge Carrier Properties

(2011) Toshihiro Okamoto et al.   CHEMISTRY OF MATERIALS

Photoconductivity of Self-Assembled Hexabenzocoronene Nanotube: Insight into the Charge Carrier Mobilities on Local and Long-Range Scales

(2011) Akinori Saeki et al.   Journal of Physical Chemistry Letters

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Charge Mobilities in Conjugated Polymers Measured by Pulse Radiolysis Time-Resolved Microwave Conductivity: From Single Chains to Solids

(2011) Ferdinand C. Grozema et al.   Journal of Physical Chemistry Letters

Millimeter-sized flat crystalline sheet architectures of fullerene assemblies with anisotropic photoconductivity

(2011) Sukumaran Santhosh Babu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Supramolecular Linear Heterojunction Composed of Graphite-Like Semiconducting Nanotubular Segments

(2011) W. Zhang et al.   SCIENCE

Near IR-Sensitive, Non-toxic, Polymer/Nanocrystal Solar Cells Employing Bi2S3 as the Electron Acceptor

(2011) Luis Martinez et al.   Advanced Energy Materials

Direct Evaluation of Intrinsic Optoelectronic Performance of Organic Photovoltaic Cells with Minimizing Impurity and Degradation Effects

(2011) Akinori Saeki et al.   Advanced Energy Materials

Charge Photogeneration in Organic Solar Cells

(2010) Tracey M. Clarke et al.   CHEMICAL REVIEWS

Solution Phase Epitaxial Self-Assembly and High Charge-Carrier Mobility Nanofibers of Semiconducting Molecular Gelators

(2010) Seelam Prasanthkumar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bimodal Polarons and Hole Transport in Poly(3-hexylthiophene):Fullerene Blend Films

(2010) Jiamo Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fundamental losses in solar cells

(2010) Louise C. Hirst et al.   PROGRESS IN PHOTOVOLTAICS

Hexabenzocoronene Graphitic Nanotube Appended with Dithienylethene Pendants: Photochromism for the Modulation of Photoconductivity

(2009) Yaning He et al.   ADVANCED MATERIALS

Charge Transport Properties of Hexabenzocoronene Nanotubes by Field Effect: Influence of the Oligoether Side Chains on the Mobility

(2009) Yohei Yamamoto et al.   CHEMISTRY LETTERS

Unusual Side-Chain Effects on Charge-Carrier Lifetime in Discotic Liquid Crystals

(2009) Jin Motoyanagi et al.   Chemistry-An Asian Journal

Origin of the Efficient Polaron-Pair Dissociation in Polymer-Fullerene Blends

(2009) Carsten Deibel et al.   PHYSICAL REVIEW LETTERS

Nanometer-scale dynamics of charges generated by radiations in condensed matter

(2009) Akinori Saeki et al.   PURE AND APPLIED CHEMISTRY

Impact of side-chain length on alternating current mobility of charge carriers in regioregular poly(3-alkylthiophene) films

(2009) Akinori Saeki et al.   SYNTHETIC METALS

Mobility and Dynamics of Charge Carriers in Rubrene Single Crystals Studied by Flash-Photolysis Microwave Conductivity and Optical Spectroscopy

(2008) A. Saeki et al.   ADVANCED MATERIALS

Superstructure-Dependent Optical and Electrical Properties of an Unusual Face-to-Face, π-Stacked, One-Dimensional Assembly of Dehydrobenzo[12]annulene in the Crystalline State

(2008) Ichiro Hisaki et al.   CHEMISTRY-A EUROPEAN JOURNAL

Electrodeless Determination of Charge Carrier Mobility in Poly(3-hexylthiophene) Films Incorporating Perylenediimide as Photoconductivity Sensitizer and Spectroscopic Probe

(2008) Akinori Saeki et al.   Journal of Physical Chemistry C

Compositional and Electric Field Dependence of the Dissociation of Charge Transfer Excitons in Alternating Polyfluorene Copolymer/Fullerene Blends

(2008) Dirk Veldman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Amphiphilic Molecular Design as a Rational Strategy for Tailoring Bicontinuous Electron Donor and Acceptor Arrays: Photoconductive Liquid Crystalline Oligothiophene−C60Dyads

(2008) Wei-Shi Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prominent Electron Transport Property Observed for Triply Fused Metalloporphyrin Dimer: Directed Columnar Liquid Crystalline Assembly by Amphiphilic Molecular Design

(2008) Tsuneaki Sakurai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY