Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells

Machine learning and molecular dynamics simulation-assisted evolutionary design and discovery pipeline to screen efficient small molecule acceptors for PTB7-Th-based organic solar cells with over 15% efficiency

(2022) Asif Mahmood et al.   Journal of Materials Chemistry A

Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT approach

(2022) Iqra Zubair et al.   CHEMICAL PHYSICS LETTERS

End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach

(2022) Muhammad Imran Khan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Designing of the indacenodithiophene core-based small molecules for optoelectronic applications: A DFT approach

(2022) Sahar Javaid Akram et al.   SOLAR ENERGY

End-capped modification of Y-Shaped dithienothiophen[3,2-b]-pyrrolobenzothiadiazole (TPBT) based non-fullerene acceptors for high performance organic solar cells by using DFT approach

(2022) Muhammad Umar Saeed et al.   Surfaces and Interfaces

Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application

(2021) Rabia Saleem et al.   Computational and Theoretical Chemistry

π‐conjugated Materials Derived From Boron‐chalcogenophene Combination. A Brief Description of Synthetic Routes and Optoelectronic Applications

(2021) Ankita Dhiman et al.   CHEMICAL RECORD

Fluorination of the Quinoxaline-Based p-Type Polymer and n-Type Small Molecule for High VOC Organic Solar Cells

(2021) Hongru Ji et al.   Journal of Physical Chemistry C

Nonradiative Triplet Loss Suppressed in Organic Photovoltaic Blends with Fluoridated Nonfullerene Acceptors

(2021) Rui Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spirofluorene based small molecules as an alternative to traditional non-fullerene acceptors for organic solar cells

(2021) Mazhar Abbas et al.   OPTICAL AND QUANTUM ELECTRONICS

Wide Bandgap Polymer with Narrow Photon Harvesting in Visible Light Range Enables Efficient Semitransparent Organic Photovoltaics

(2021) Chunyu Xu et al.   ADVANCED FUNCTIONAL MATERIALS

Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties

(2021) Rubab Sikandar et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Conformational study, FT-IR, FT-Raman, solvent effect on UV–Vis, charge transfer and protein–ligand interactions of Methyl-2-pyrazinecarboxylate

(2021) K. Arulaabaranam et al.   JOURNAL OF MOLECULAR LIQUIDS

Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells

(2021) Usama Mubashar et al.   JOURNAL OF MOLECULAR MODELING

Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications

(2021) Saba Zahid et al.   JOURNAL OF MOLECULAR MODELING

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

(2021) Rania Zaier et al.   OPTIK

Computational and theoretical study of subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells

(2021) Rida Tariq et al.   Computational and Theoretical Chemistry

Benzothiadiazole-based non-fullerene acceptors

(2021) Qingling Nie et al.   Nano Energy

End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach

(2021) Mahira Rafiq et al.   JOURNAL OF MOLECULAR LIQUIDS

Structural, optical and photovoltaic properties of unfused Non-Fullerene acceptors for efficient solution processable organic solar cell (Estimated PCE greater than 12.4%): A DFT approach

(2021) Umer Yaqoob et al.   JOURNAL OF MOLECULAR LIQUIDS

Smart Ternary Strategy in Promoting the Performance of Polymer Solar Cells Based on Bulk‐Heterojunction or Layer‐By‐Layer Structure

(2021) Wenjing Xu et al.   Small

Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors

(2021) Asif Mahmood et al.   Computational and Theoretical Chemistry

Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells

(2021) Naila Naeem et al.   Computational and Theoretical Chemistry

Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory

(2021) Ghulam Bary et al.   Scientific Reports

Tuning of a A–A–D–A–A-Type Small Molecule with Benzodithiophene as a Central Core with Efficient Photovoltaic Properties for Organic Solar Cells

(2021) Urwah Azeem et al.   ACS Omega

Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method

(2020) Muhammad Ramzan Saeed Ashraf Janjua et al.   JOURNAL OF CLUSTER SCIENCE

The Bulk Heterojunction in Organic Photovoltaic, Photodetector, and Photocatalytic Applications

(2020) Andrew Wadsworth et al.   ADVANCED MATERIALS

Effect of fluorination on exciton binding energy and electronic coupling in small molecule acceptors for organic solar cells

(2020) Asif Mahmood et al.   Computational and Theoretical Chemistry

Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells

(2020) Rao Aqil Shehzad et al.   Computational and Theoretical Chemistry

A Review of Grazing Incidence Small‐ and Wide‐Angle X‐Ray Scattering Techniques for Exploring the Film Morphology of Organic Solar Cells

(2020) Asif Mahmood et al.   Solar RRL

Tuning the optoelectronic properties of Subphthalocyanine (SubPc) derivatives for photovoltaic applications

(2020) Afifa Farhat et al.   OPTICAL MATERIALS

Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells

(2020) Muhammad Usman Khan et al.   ACS Omega

Persistent prevalence of supramolecular architectures of novel ultrasonically synthesized hydrazones due to hydrogen bonding [X–H⋯O; X=N]: Experimental and density functional theory analyses

(2020) Muhammad Khalid et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Designing benzothiadiazole based non-fullerene acceptors with high open circuit voltage and higher LUMO level to increase the efficiency of organic solar cells

(2020) Amna Khalid et al.   OPTIK

Reduced Energy Loss Enabled by a Chlorinated Thiophene‐Fused Ending‐Group Small Molecular Acceptor for Efficient Nonfullerene Organic Solar Cells with 13.6% Efficiency

(2019) Zhenghui Luo et al.   Advanced Energy Materials

Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells

(2019) Usman Ali et al.   JOURNAL OF MOLECULAR MODELING

Exploration of the potential energy surface of the ethanol hexamer

(2019) Alhadji Malloum et al.   JOURNAL OF CHEMICAL PHYSICS

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

Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

(2019) Dongpeng Zhao et al.   Applied Sciences-Basel

Tuning opto-electronic properties of alkoxy-induced based electron acceptors in infrared region for high performance organic solar cells

(2019) Muhammad Ans et al.   JOURNAL OF MOLECULAR LIQUIDS

Charge carrier and optoelectronic properties of phenylimidazo[1,5-a]pyridine-containing small molecules at molecular and solid-state bulk scales

(2019) Ahmad Irfan et al.   COMPUTATIONAL MATERIALS SCIENCE

Exploration the effect of metal and electron withdrawing groups on charge transport and optoelectronic nature of schiff base Ni(II), Cu(II) and Zn(II) complexes at molecular and solid-state bulk scales

(2019) Ahmad Irfan et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Electron donating effect of amine groups on charge transfer and photophysical properties of 1,3-diphenyl-1H-pyrazolo[3,4-b]quinolone at molecular and solid state bulk levels

(2019) Ahmad Irfan et al.   OPTIK

Quinoxaline-Containing Nonfullerene Small-Molecule Acceptors with a Linear A2-A1-D-A1-A2 Skeleton for Poly(3-hexylthiophene)-Based Organic Solar Cells

(2018) Bo Xiao et al.   ACS Applied Materials & Interfaces

A-Site Cation in Inorganic A3Sb2I9 Perovskite Influences Structural Dimensionality, Exciton Binding Energy, and Solar Cell Performance

(2018) Juan-Pablo Correa-Baena et al.   CHEMISTRY OF MATERIALS

Energy level modulation of non-fullerene acceptors enables efficient organic solar cells with small energy loss

(2018) Qiaoshi An et al.   Journal of Materials Chemistry A

Introducing Four 1,1-Dicyanomethylene-3-indanone End-Capped Groups as an Alternative Strategy for the Design of Small-Molecular Nonfullerene Acceptors

(2018) Asif Mahmood et al.   Journal of Physical Chemistry C

Safe Synthesis of 4,7-Dibromo[1,2,5]thiadiazolo[3,4-d]pyridazine and Its SNAr Reactions

(2018) Timofey Chmovzh et al.   MOLECULES

Semitransparent ternary nonfullerene polymer solar cells exhibiting 9.40% efficiency and 24.6% average visible transmittance

(2018) Zhenghao Hu et al.   Nano Energy

Designing Three-dimensional (3D) Non-Fullerene Small Molecule Acceptors with Efficient Photovoltaic Parameters

(2018) Muhammad Ans et al.   ChemistrySelect

Theoretical Design of Perylene Diimide Dimers with Different Linkers and Bridged Positions as Promising Non-Fullerene Acceptors for Organic Photovoltaic Cells

(2017) Hang Yin et al.   Journal of Physical Chemistry C

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

(2016) Hongkyu Kang et al.   ADVANCED MATERIALS

The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study

(2016) Liezel L. Estrella et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bulk heterojunction perovskite–PCBM solar cells with high fill factor

(2016) Chien-Hung Chiang et al.   Nature Photonics

Achievement of High V oc of 1.02 V for P3HT-Based Organic Solar Cell Using a Benzotriazole-Containing Non-Fullerene Acceptor

(2016) Bo Xiao et al.   Advanced Energy Materials

Conformational Stability and Thermal Pathways of Relaxation in Triclosan (Antibacterial/Excipient/Contaminant) in Solid-State: Combined Spectroscopic (1H NMR) and Computational (Periodic DFT) Study

(2015) Jolanta Natalia Latosińska et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-performance multiple-donor bulk heterojunction solar cells

(2015) Yang Yang et al.   Nature Photonics

Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP

(2015) Maarten T. P. Beerepoot et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Versatile third components for efficient and stable organic solar cells

(2015) Pei Cheng et al.   Materials Horizons

High Performance Photovoltaic Applications Using Solution-Processed Small Molecules

(2013) Yongsheng Chen et al.   ACCOUNTS OF CHEMICAL RESEARCH

Multiwfn: A multifunctional wavefunction analyzer

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

Computational Design and Selection of Optimal Organic Photovoltaic Materials

(2011) Noel M. O’Boyle et al.   Journal of Physical Chemistry C

Flexible Solar Cells

(2008) Mario Pagliaro et al.   ChemSusChem

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS