DFT molecular modeling studies of D-π-A-π-D type cyclopentadithiophene-diketopyrrolopyrrole based small molecules donor materials for organic photovoltaic cells

Optoelectronic properties of cyclopentadithiophene-based donor–acceptor copolymers as donors in bulk heterojunction organic solar cells: A theoretical study

(2020) Rania Zaier et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Prediction of structural, vibrational and nonlinear optical properties of small organic conjugated molecules derived from pyridine

(2019) R. Zaier et al.   JOURNAL OF MOLECULAR STRUCTURE

14.7% Efficiency Organic Photovoltaic Cells Enabled by Active Materials with a Large Electrostatic Potential Difference

(2019) Huifeng Yao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DFT and TD-DFT studies on the electronic and optical properties of linear π-conjugated cyclopentadithiophene (CPDT) dimer for efficient blue OLED

(2019) Rania Zaier et al.   OPTICAL MATERIALS

Synthesis and characterization of new asymmetric thieno[3,4-b]pyrazine-based D−π−A−A type small molecular donors with near-infrared absorption and their photovoltaic applications

(2019) Shu-Hua Chou et al.   ORGANIC ELECTRONICS

Designing Donor-Acceptor thienopyrazine derivatives for more efficient organic photovoltaic solar cell: A DFT study

(2019) Ait Aicha Youssef et al.   PHYSICA B-CONDENSED MATTER

Effects of IPA treatment on the photovoltaic performance of bulk heterojunction organic solar cells

(2019) Ali Aghassi et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Effects of the length and steric hindrance of π-bridge on molecular configuration and optoelectronic properties of diindole[3,2-b:4,5-b′]pyrrole-based small molecules

(2019) Gaowei Deng et al.   DYES AND PIGMENTS

High-Efficiency All-Small-Molecule Organic Solar Cells Based on an Organic Molecule Donor with Alkylsilyl-Thienyl Conjugated Side Chains

(2018) Haijun Bin et al.   ADVANCED MATERIALS

Theoretical design of new small molecules with a low band-gap for organic solar cell applications: DFT and TD-DFT study

(2018) W. Taouali et al.   COMPUTATIONAL MATERIALS SCIENCE

Computational design of quadrupolar donor-acceptor-donor molecules with near-infrared light-harvesting capabilities

(2018) Katarzyna Brymora et al.   DYES AND PIGMENTS

Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations

(2018) Teng-Fei Lu et al.   ELECTROCHIMICA ACTA

Exploring more effective polymer donors for the famous non-fullerene acceptor ITIC in organic solar cells by increasing electron-withdrawing ability

(2018) Qing-Qing Pan et al.   ORGANIC ELECTRONICS

Fluorine-functionalization of an isoindoline-1,3-dione-based conjugated polymer for organic solar cells

(2018) Hyeongjin Hwang et al.   ORGANIC ELECTRONICS

How to stabilize the HOMO levels and to improve the charge transport properties of hole-transporting materials? Probing the effects of molecular symmetry

(2018) Zhu-Zhu Sun et al.   ORGANIC ELECTRONICS

Extended Conjugation Length of Nonfullerene Acceptors with Improved Planarity via Noncovalent Interactions for High-Performance Organic Solar Cells

(2018) Dongxue Liu et al.   Advanced Energy Materials

Semi-transparent low-donor content organic solar cells employing cyclopentadithiophene-based conjugated molecules

(2018) Jungho Lee et al.   Journal of Materials Chemistry C

DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells

(2018) Tarek Mestiri et al.   THEORETICAL CHEMISTRY ACCOUNTS

A-π-D-π-A Electron-Donating Small Molecules for Solution-Processed Organic Solar Cells: A Review

(2017) Zhen Wang et al.   MACROMOLECULAR RAPID COMMUNICATIONS

Cyclopentadithiophene organic core in small molecule organic solar cells: morphological control of carrier recombination

(2017) Rocío Domínguez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evaluation of photovoltaic properties and effective conjugated length of DTTTD-based polymers as donor in BHJ solar cells; quantum chemical approach

(2017) Azar Ostovan et al.   POLYMER

Bulk-Heterojunction Organic Solar Cells: Five Core Technologies for Their Commercialization

(2016) Hongkyu Kang et al.   ADVANCED MATERIALS

Design of Diketopyrrolopyrrole (DPP)-Based Small Molecules for Organic-Solar-Cell Applications

(2016) Ailing Tang et al.   ADVANCED MATERIALS

NIR absorbing D–π–A–π–D structured diketopyrrolopyrrole–dithiafulvalene based small molecule for solution processed organic solar cells

(2016) K. Narayanaswamy et al.   CHEMICAL COMMUNICATIONS

Molecular Design of Benzodithiophene-Based Organic Photovoltaic Materials

(2016) Huifeng Yao et al.   CHEMICAL REVIEWS

A Thieno[3,4-b]thiophene-Based Non-fullerene Electron Acceptor for High-Performance Bulk-Heterojunction Organic Solar Cells

(2016) Feng Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High photo-current in solution processed organic solar cells based on a porphyrin core A-π-D-π-A as electron donor material

(2016) Núria F. Montcada et al.   ORGANIC ELECTRONICS

Dithienopyrrole-benzodithiophene based donor materials for small molecular BHJSCs: Impact of side chain and annealing treatment on their photovoltaic properties

(2016) Manohar Reddy Busireddy et al.   ORGANIC ELECTRONICS

Fine structural tuning of diketopyrrolopyrrole-cored donor materials for small molecule-fullerene organic solar cells: A theoretical study

(2016) Lvyong Zhang et al.   ORGANIC ELECTRONICS

Impact of structure and homo-coupling of the central donor unit of small molecule organic semiconductors on solar cell performance

(2016) Pieter Verstappen et al.   RSC Advances

Theoretical studies of electronic and optical properties of the triphenylamine-based organic dyes with diketopyrrolopyrrole chromophore

(2015) Hong-Qiang Xia et al.   DYES AND PIGMENTS

The impact of molecular stacking interactions on the electronic structure and charge transport properties in distyrylbenzene (DSB-) based D–A complexes: a theoretical study

(2015) Xi Chen et al.   RSC Advances

Photoinduced Charge Transport in a BHJ Solar Cell Controlled by an External Electric Field

(2015) Yongqing Li et al.   Scientific Reports

Strategy to Modulate the Electron-Rich Units in Donor–Acceptor Copolymers for Improvements of Organic Photovoltaics

(2014) Xiaorui Liu et al.   Journal of Physical Chemistry C

Light-harvesting capabilities of low band gap donor–acceptor polymers

(2014) Svante Hedström et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT modeling of conjugated copolymers photophysical properties: Towards organic solar cell application

(2014) A. Azazi et al.   SYNTHETIC METALS

Design of D–A–π–A organic dyes with different acceptor and auxiliary acceptor for highly efficient dye-sensitized solar cells: a computational study

(2014) Hong-Qiang Xia et al.   RSC Advances

Electron deficient diketopyrrolopyrrole dyes for organic electronics: synthesis by direct arylation, optoelectronic characterization, and charge carrier mobility

(2014) Arthur D. Hendsbee et al.   Journal of Materials Chemistry A

Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells

(2013) Yu-Ai Duan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

π-Conjugated Molecules Containing Naphtho[2,3-b]thiophene and Their Derivatives: Theoretical Design for Organic Semiconductors

(2013) Vu Thi Thu Huong et al.   Journal of Physical Chemistry C

Designing Polymers for Photovoltaic Applications Using ab Initio Calculations

(2013) Nicolas Bérubé et al.   Journal of Physical Chemistry C

Molecular Origin of Isomerization Effects on Solid State Structures and Optoelectronic Properties: A Comparative Case Study of Isomerically Pure Dicyanomethylene Substituted Fused Dithiophenes

(2013) Zhihua Wang et al.   Journal of Physical Chemistry C

Factors Limiting Device Efficiency in Organic Photovoltaics

(2012) René A. J. Janssen et al.   ADVANCED MATERIALS

Small Molecule Organic Semiconductors on the Move: Promises for Future Solar Energy Technology

(2012) Amaresh Mishra et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Time-Dependent Density Functional Theory Study on Cyclopentadithiophene-Benzothiadiazole-Based Push-Pull-Type Copolymers for New Design of Donor Materials in Bulk Heterojunction Organic Solar Cells

(2012) Ja-Min Ku et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

D–π–A–π–D type benzothiadiazole–triphenylamine based small molecules containing cyano on the π-bridge for solution-processed organic solar cells with high open-circuit voltage

(2012) Shaohang Zeng et al.   CHEMICAL COMMUNICATIONS

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic Structures and Charge Transport of Stacked Annelated β-Trithiophenes

(2010) Hongguang Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Geminate Charge Recombination in Polymer/Fullerene Bulk Heterojunction Films and Implications for Solar Cell Function

(2010) Suman Kalyan Pal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational methods for design of organic materials with high charge mobility

(2009) Linjun Wang et al.   CHEMICAL SOCIETY REVIEWS

On the origin of the open-circuit voltage of polymer–fullerene solar cells

(2009) Koen Vandewal et al.   NATURE MATERIALS

Fluorenone-Based Molecules for Bulk-Heterojunction Solar Cells: Synthesis, Characterization, and Photovoltaic Properties

(2008) Frédéric Lincker et al.   ADVANCED FUNCTIONAL MATERIALS