Cargando…

Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study

Endeavors have been made to construct new donor–acceptor (D-A) monomers utilizing 9 H-carbazole (CB) as electron donors and different electron acceptors. All estimations were finished using DFT and TD-DFT, and B3LYP level with a 6–311 G basis set in the gas and chloroform solvent. The impacts of the...

Descripción completa

Detalles Bibliográficos
Autores principales:	Vuai, Said A.H., Babu, Numbury Surendra
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Taylor & Francis 2021
Materias:	Full Length Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8118470/ https://www.ncbi.nlm.nih.gov/pubmed/34104070 http://dx.doi.org/10.1080/15685551.2021.1921923

Ejemplares similares

Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
por: Babu, Numbury Surendra
Publicado: (2021)

DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)
por: Vuai, Said A.H., et al.
Publicado: (2021)

Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods
por: Babu, Numbury Surendra
Publicado: (2022)

Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT)
por: Babu, Numbury Surendra, et al.
Publicado: (2021)

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
por: Bourass, Mohamed, et al.
Publicado: (2016)

Exploration of DFT and TD-DFT computation to investigate the interaction between paracetamol and lithium or its compounds
por: Singh, Madhur Babu, et al.
Publicado: (2023)

Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications
por: Sakr, Mahmoud A. S., et al.
Publicado: (2022)

DFT and TD-DFT investigation of calix[4]arene interactions with TFSI(−) ion
por: Gassoumi, B., et al.
Publicado: (2019)

Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols
por: Lebel, Marine, et al.
Publicado: (2022)

DFT/TD-DFT study of electronic and phosphorescent properties in cycloplatinated complexes: implications for OLEDs
por: Moradpour, Batool, et al.
Publicado: (2022)

Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs
por: Jothi, B., et al.
Publicado: (2023)

Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies
por: El-Shishtawy, Reda M., et al.
Publicado: (2016)

A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity
por: Yu, Xiangrui, et al.
Publicado: (2022)

New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations
por: Azaid, Ahmed, et al.
Publicado: (2022)

Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study
por: Ammar, H.Y., et al.
Publicado: (2019)

DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles
por: Muniz-Miranda, Francesco, et al.
Publicado: (2022)

1,2,4-Triazine-based Materials: Spectroscopic Investigation, DFT, NBO, and TD-DFT Calculations as Well As Dye-sensitized Solar Cells Applications
por: Sakr, Mahmoud A. S., et al.
Publicado: (2022)

Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum
por: Tenorio, Bruno Nunes Cabral, et al.
Publicado: (2022)

Graphene quantum dots (GQD) and edge-functionalized GQDs as hole transport materials in perovskite solar cells for producing renewable energy: a DFT and TD-DFT study
por: Kumar, Anjan, et al.
Publicado: (2023)

TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers
por: Alkan, Fahri, et al.
Publicado: (2018)

Low Bandgap Donor-Acceptor π-Conjugated Polymers From Diarylcyclopentadienone-Fused Naphthalimides
por: Li, Xiaolin, et al.
Publicado: (2019)

A TD-DFT Study on the Photo-Physicochemical Properties of Chrysophanol from Rheum
por: Zhao, Xue, et al.
Publicado: (2009)

TD-DFT insight into photodissociation of the Co-C bond in coenzyme B(12)
por: Liu, Hui, et al.
Publicado: (2014)

Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2
por: Jacquemin, Denis
Publicado: (2016)

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation
por: Vu Quoc, Trung, et al.
Publicado: (2021)

Parallel synthesis of donor-acceptor π-conjugated polymers by post-element transformation of organotitanium polymer
por: Matsumura, Yoshimasa, et al.
Publicado: (2023)

A New Dibenzoquinoxalineimide-Based Wide-Bandgap Polymer Donor for Polymer Solar Cells
por: Wang, Xin, et al.
Publicado: (2022)

Electron spectroscopies of 3-hydroxyflavone and 7-hydroxyflavone in MCM-41 silica nanoparticles and in acetonitrile solutions. Experimental data and DFT/TD-DFT calculations
por: Landström, Anton, et al.
Publicado: (2020)

Medium Bandgap Nonfullerene Acceptor for Efficient Ternary Polymer Solar Cells with High Open-Circuit Voltage
por: Keshtov, Mukhamed L., et al.
Publicado: (2023)

Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene—Dimethylaniline
por: Bissesar, Shivan, et al.
Publicado: (2022)

A TD-DFT-Based Study on the Attack of the OH· Radical on a Guanine Nucleotide
por: Santiago, João, et al.
Publicado: (2022)

Comparison Study of Wide Bandgap Polymer (PBDB-T) and Narrow Bandgap Polymer (PBDTTT-EFT) as Donor for Perylene Diimide Based Polymer Solar Cells
por: Ye, Tengling, et al.
Publicado: (2018)

Exo⇔Endo Isomerism, MEP/DFT, XRD/HSA-Interactions of 2,5-Dimethoxybenzaldehyde: Thermal, 1BNA-Docking, Optical, and TD-DFT Studies
por: Al-Zaqri, Nabil, et al.
Publicado: (2020)

Analysis of the Performance of Narrow-Bandgap Organic Solar Cells Based on a Diketopyrrolopyrrole Polymer and a Nonfullerene Acceptor
por: van der Pol, Tom P. A., et al.
Publicado: (2021)

Medium Bandgap D-A Type Photovoltaic Polymers Based on an Asymmetric Dithienopyran Donor and a Benzotriazole Acceptor
por: Hu, Junyi, et al.
Publicado: (2017)

Donor–acceptor polymers containing thiazole-fused benzothiadiazole acceptor units for organic solar cells
por: Nakamura, Tomoya, et al.
Publicado: (2019)

Photochemistry of Thymine in Protic Polar Nanomeric Droplets Using Electrostatic Embeding TD-DFT/MM
por: Huix-Rotllant, Miquel
Publicado: (2021)

Application of TD-DFT Theory to Studying Porphyrinoid-Based Photosensitizers for Photodynamic Therapy: A Review
por: Drzewiecka-Matuszek, Agnieszka, et al.
Publicado: (2021)

Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations
por: Lyu, Ruiqi, et al.
Publicado: (2022)

DFT/TD-DFT Framework of Mixed-Metal Complexes with Symmetrical and Unsymmetrical Bridging Ligands—Step-By-Step Investigations: Mononuclear, Dinuclear Homometallic, and Heterometallic for Optoelectronic Applications
por: Zych, Dawid
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_6kesn0gt8qm3hpqf8hm5fniv25