☆ 4.5 Article

Understanding the influence of alkyl-chains and hetero-atom (C, S, O) doped electron-acceptor fullerene-free benzothiazole for application in organic solar cell: first principle perception

OPTICAL AND QUANTUM ELECTRONICS (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Materials Science, Multidisciplinary

Theoretical insight into electronic and molecular properties of halogenated (F, Cl, Br) and hetero-atom (N, O, S) doped cyclooctane

John A. Agwupuye et al.

Summary: This study investigated the reactivity and structural properties of cyclooctane and its derivatives using DFT method, as well as analyzed the UV-VIS spectroscopic and bond polarity characteristics. Bromocyclooctane and azocane were identified to have potential nucleophilic reaction sites, suggesting high polar C-F bond in fluorocycloocatne and strong stabilizing interaction in azocane compound.

MATERIALS CHEMISTRY AND PHYSICS (2022)

添加到收藏夹

Article Materials Science, Multidisciplinary

Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory

Hitler Louis et al.

Summary: This study investigates the electronic structure, reactivity, and electrochemical performance of a pyrenetetrone-based carbonyl compound using density functional theory (DFT) calculations. The results show that the Li(3)A compound has the highest energy gap and electron density, indicating its superior stability and electrochemical performance in carbonyl-based lithium-ion batteries.

MATERIALS CHEMISTRY AND PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Simulation guided prediction of zeolites for the sorption of selected anions from water: Machine learning predictors for enhanced loading

Fred Sifuna Wanyonyi et al.

Summary: The study focused on developing efficient adsorbents for removing anions in water. Screening and simulations were used to identify high-performing zeolites. The study also found charge transfer between zeolites and anions, and identified the most important descriptors for anion removal.

JOURNAL OF MOLECULAR LIQUIDS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

Tomsmith O. Unimuke et al.

Summary: The application of plain cycloalkanes and heterocyclic derivatives in the synthesis of valuable natural products and pharmacologically active intermediates has increased significantly in recent times, with a focus on lower cycloalkane members. The structural and molecular properties of higher seven-membered and nonaromatic heterocyclic derivatives are less understood, despite their stable nature and extensive application, indicating a need for further research in this area. Various quantum chemical calculations were employed to investigate the structural reactivity, stability, and behavior of substituents on cycloheptane and its derivatives, revealing insights into their molecular properties and interactions.

ACS OMEGA (2022)

添加到收藏夹

Article Chemistry, Physical

Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications

Mahira Rafiq et al.

Summary: The study investigates the modification of core structure to enhance the utilization of small fullerene free donor materials in photovoltaic technology. The findings show that fluorine-bearing molecules have a red shift in absorption and D3 exhibits the most desirable photovoltaic characteristics. This suggests that replacing core with variable electron-rich components can amend optoelectronic parameters for high-performance organic solar cells.

CHEMICAL PHYSICS LETTERS (2021)

添加到收藏夹

Article Spectroscopy

First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells

Muhammad Usman Khan et al.

Summary: The study designed a series of novel Z-shaped electron acceptor molecules based on chrysene and investigated their photovoltaic and electronic properties through calculations, revealing that these molecules exhibit good photovoltaic parameters and may be suitable for organic solar cells.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2021)

添加到收藏夹

Article Chemistry, Physical

Synthesis, spectral characterizations, molecular geometries and electronic properties of phenothiazine based organic dyes for dye-sensitized solar cells

Saravanakumaran TamilSelvan et al.

Summary: Several organic dye compounds have been developed for dye-sensitized solar cells in order to enhance cell performance, and have been characterized and discussed using various spectroscopic methods.

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell

Maham Salim et al.

Summary: This theoretical study evaluates the photovoltaic parameters and application in organic solar cells of five novel non-fullerene donor molecules through quantum chemical analysis. The results show that central addition and end capped modification of acceptors effectively tune the electronic and optical characteristics, with M4 exhibiting the best opto-electronic parameters.

JOURNAL OF MOLECULAR MODELING (2021)

添加到收藏夹

Article Spectroscopy

Improving the optoelectronic efficiency of novel meta-azo dye-sensitized TiO2 semiconductor for DSSCs

Bahareh Seyednoruziyan et al.

Summary: A series of novel azo dyes with varying conjugation lengths and different donor moieties were designed and synthesized based on 5-amino isophthalic acid, showing potential as photosensitizers for dye sensitized solar cells. Adjusting the alkylamino substituent resulted in a red shift in absorption spectra and enhanced dye adsorption on the TiO2 surface. Increasing pi-conjugation length and using a hydroxyl-containing donor group were found to improve the photovoltaic performance of DSSCs.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells

Muhammad Khalid et al.

Summary: By designing and studying six novel non-fullerene acceptor molecules, it was found that these molecules exhibit broader absorption spectra and lower bandgaps, enabling excellent charge transfer performance in organic solar cells.

SCIENTIFIC REPORTS (2021)

添加到收藏夹

Article Chemistry, Physical

Experimental and theoretical studies of the electrochemical properties of mono azo dyes derived from 2-nitroso-1-naphthol, 1-nitroso-2-naphthol, and C.I disperse yellow 56 commercial dye in dye-sensitized solar cell

Joseph O. Odey et al.

Summary: In this study, quantum chemical computational tools were used to investigate the charge transfer electron excitation of two mono azo dyes derived from 2-nitroso-1-naphthol, 1-nitroso-2-naphthol, and C.I Disperse Yellow 56 commercial dye. Theoretical calculations and experimental characterization were conducted to analyze the photovoltaic properties of the dyes in various solvents, revealing promising potential for application in dye-sensitized solar cells.

JOURNAL OF MOLECULAR STRUCTURE (2021)

添加到收藏夹

Article Chemistry, Physical

Fullerene-Free All-Small-Molecule Ternary Organic Solar Cells with Two Compatible Fullerene-Free Acceptors and a Coumarin Donor Enabling a Power Conversion Efficiency of 14.5%

Ganesh D. Sharma et al.

Summary: This study demonstrates that organic solar cells based on a ternary blend with complementary absorption profiles and well-matched energy levels can significantly improve power conversion efficiency compared to binary devices. The higher PCE of the ternary OSCs may be attributed to the simultaneous increase in both photocurrent and fill factor, which can be linked to enhanced light-harvesting efficiency, energy transfer, and charge transfer pathways. Additionally, the superior fill factor of the ternary devices may be associated with efficient charge transport and appropriate nanoscale phase separation.

ACS APPLIED ENERGY MATERIALS (2021)

添加到收藏夹

Article Biochemistry & Molecular Biology

Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system

Hitler Louis et al.

Summary: This study investigates the excited state characteristics and the influence of various groups attached to the donor group in a p-nitroaniline D-pi-A system using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Results suggest that the compounds exhibited different types of charge transfer excitations and strong hyperconjugative interactions stabilizing the systems.

JOURNAL OF MOLECULAR MODELING (2021)

添加到收藏夹

Article Optics

Tuning the optoelectronic properties of naphthodithiophene (NDT) for designing of A-D-A type photovoltaic materials

Tehreem Asif et al.

Summary: By designing fullerene-free acceptor molecules, this study aims to enhance the power conversion efficiency of non-fullerene based organic solar cells. Among the designed molecules, NDT3 shows the highest absorption wavelength and smallest bandgap, while NDT1 exhibits the highest open-circuit voltage (Voc).

OPTIK (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives

Hitler Louis et al.

Summary: The study investigated the conductivity and absorption of novel reactive azo-dyes for dye-sensitized solar cells (DSSCs), demonstrating their viability for such applications through experimental and computational methods. The results showed that all four dyes are suitable for DSSCs, with dyes B and D providing the highest electron injection efficiency in all phases.

RSC ADVANCES (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Synthesis and characterization of benzobisthiazole based polymers as donor materials for organic solar cells

Petr M. Kuznetsov et al.

Summary: Two conjugated polymers with different linkage of benzobisthiazole moieties were designed and synthesized for thin-film organic solar cells, among which the 2,6-BBT polymer showed enhanced performance compared to the 4,8-BBT polymer, possibly due to the optimal morphology of the blend film and higher charge carrier mobilities.

MENDELEEV COMMUNICATIONS (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Theoretical design of new triphenylamine based dyes for the fabrication of DSSCs: A DFT/TD-DFT study

Rakesh Dutta et al.

MATERIALS TODAY COMMUNICATIONS (2020)

添加到收藏夹

Article Chemistry, Applied

Tuning the optoelectronic properties of vinylene linked perylenediimide dimer by ring annulation at the inside or outside bay positions for fullerene-free organic solar cells

Jing Yang et al.

JOURNAL OF ENERGY CHEMISTRY (2020)

添加到收藏夹

Article Engineering, Electrical & Electronic

Molecular engineering of A-D-C-D-A configured small molecular acceptors (SMAs) with promising photovoltaic properties for high-efficiency fullerene-free organic solar cells

Riaz Hussain et al.

OPTICAL AND QUANTUM ELECTRONICS (2020)

添加到收藏夹

Article Energy & Fuels

Influence of internal acceptor and thiophene based π-spacer in D-A-π-A system on photophysical and charge transport properties for efficient DSSCs: A DFT insight

Anuj Tripathi et al.

SOLAR ENERGY (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

A DFT study to probe homo-conjugated norbornylogous bridged spacers in dye-sensitized solar cells: an approach to suppressing agglomeration of dye molecules

Anusuya Saha et al.

RSC ADVANCES (2020)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Tuning the electronic and optical properties of Pt(diimine)(dithiolate) complexes through different anchoring groups; A DFT/TD-DFT study

Sepideh Samiee et al.

INORGANICA CHIMICA ACTA (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Efficient Synthesis by Mono-Carboxy Methylation of 4,4′-Biphenol, X-ray Diffraction, Spectroscopic Characterization and Computational Study of the Crystal Packing of Ethyl 2-((4′-hydroxy-[1,1′-biphenyl]-4-yl)oxy)acetate

Burhan Khan et al.

CHEMISTRYSELECT (2019)

添加到收藏夹

Article Nanoscience & Nanotechnology

Influences of Structural Modification of Naphthalenediimides with Benzothiazole on Organic Field-Effect Transistor and Non-Fullerene Perovskite Solar Cell Characteristics

Dada B. Shaikh et al.

ACS APPLIED MATERIALS & INTERFACES (2019)

添加到收藏夹

Article Chemistry, Physical

Photoswitchable Boronic Acid Derived Salicylidenehydrazone Enabled by Photochromic Spirooxazine and Fulgide Moieties: Multiple Responses of Optical Absorption, Fluorescence Emission, and Quadratic Nonlinear Optics

Jianyong Yuan et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

添加到收藏夹

Article Chemistry, Physical

Ground state geometries, UV/vis absorption spectra and charge transfer properties of triphenylamine-thiophenes based dyes for DSSCs: A TD-DFT benchmark study

Zakaria Mohyi Eddine Fahim et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)

添加到收藏夹

Article Chemistry, Physical

Density functional theory study on the ionic liquid pyridinium hydrogen sulfate

Ivaylo Tankov et al.

JOURNAL OF MOLECULAR STRUCTURE (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Molecular Design Principle of All-organic Dyes for Dye-Sensitized Solar Cells

Bong-Gi Kim et al.

CHEMISTRY-A EUROPEAN JOURNAL (2013)

添加到收藏夹

Article Chemistry, Physical

DFT/TD-DFT studies on structural and spectroscopic properties of metalloporphyrin complexes: A design of ruthenium porphyrin photosensitizer

Ming-Jing Zhang et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)

添加到收藏夹

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.