Study of absorption spectra of organic light emitting materials (triphenyl derivatives of amine): A quantum mechanical study

2017 ◽  
Vol 3 (01) ◽  
Author(s):  
Jitendra Kumar P. Deshmukh ◽  
Ankur Trivedi ◽  
Deep Kumar ◽  
Devesh Kumar
Keyword(s):  
Absorption Spectra ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Light Emitting ◽  
Organic Light ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study ◽  
Derivatives Of

Density Functional theory (DFT) is used to study the effect of substituents on the electronic and optical property of organic light emitting material 1,3,5-tris(4’-(1’’- phenyl-benzimidazol-2’’- yl)phenyl) amine (TPBB) and its derivatives (MeO-TPBB, Br-TPBB and Bu-TPBB ). TD – DFT has been used to study the absorption spectra of these molecules. This study suggests that each derivative of TPBB shows a UV – VIS spectra at slightly different frequency.

A Quantum Mechanical Study of the Thermal Conduction Across a ZrB2-SiC Interface as a Function of Temperature and Strain

2011 ◽  
Author(s):  
Vikas Samvedi ◽  
Vikas Tomar
Keyword(s):  
Density Functional Theory ◽  
Thermal Properties ◽  
First Principles ◽  
Thermal Conduction ◽  
Density Functional ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Atomistic analyses of thermal conduction across ZrB2/SiC based nanocomposite interface are performed using first principles density functional theory (DFT) with plane-wave basis sets. The changes in the thermal properties of nanocomposites have been analyzed under the effect of straining and temperature and compared for their phononic and electronic dependence.

A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory

2014 ◽  
Vol 16 (39) ◽  
pp. 21002-21015 ◽  
Author(s):  
M. Patel ◽  
F. F. Sanches ◽  
G. Mallia ◽  
N. M. Harrison
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Water Adsorption ◽  
Quantum Mechanical ◽  
Structure And Properties ◽  
Functional Theory ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Periodic hybrid-exchange DFT is used to explore the structure and properties of SnO2(110) and TiO2(110) surfaces in contact with water.

Theoretical Study of the Electronic Structure and Properties of Alternating Donor-Acceptor Couples of Carbazole-Based Compounds for Advanced Organic Light-Emitting Diodes (OLED)

2019 ◽  
Vol 824 ◽  
pp. 236-244
Author(s):  
Suppamat Makjan ◽  
Malinee Promkatkaew ◽  
Supa Hannongbua ◽  
Pornthip Boonsri
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Light Emitting Diodes ◽  
Functional Theory ◽  
Light Emitting ◽  
Organic Light ◽  
Hole Transporting ◽  
Photorefractive Materials ◽  
Donor Acceptor

Generally, it is difficult to generate a high-performance pure blue emission organic light-emitting diode (OLED). That is because the intrinsically wide band-gap makes it hard to inject charges into the emitting layer in such devices. To solve the problem, carbazole derivatives have been widely used because they have more thermal stability, a good hole transporting property, more electron rich (p-type) material, and higher photoconductivity. In the present work, novel copolymers containing donor-acceptor-acceptor-donor (D-A-A-D) blue compounds used for OLEDs were investigated. The theory of the geometrical and electronic properties of N-ethylcarbazole (ECz) as donor molecule (D) coupled to a series of 6 acceptor molecules (A) for advanced OLEDs were investigated. The acceptors were thiazole (TZ), thiadiazole (TD), thienopyrazine (TPZ), thienothiadiazole (TTD), benzothiadiazole (BTD), and thiadiazolothienopyrazine (TDTP). The ground state structure of the copolymers were studied using Density Functional Theory (DFT) at B3LYP/6-31G(d) level. Molecular orbital analysis study indicated 3 investigated copolymers (ECz-diTZ-ECz, ECz-diTD-ECz, ECz-diBTD-ECz) have efficient bipolar charge transport properties for both electron and hole injection to the TiO2 conduction band (4.8 eV). In addition, the excited states electronic properties were calculated using Time-Dependent Density Functional Theory (TD-DFT) at the same level. Among these investigated copolymer ECz-diTZ-ECz and ECz-diTD-ECz showed the maximum absorption wavelengths (λabs) with blue emitting at 429 and 431 nm, respectively. The results suggested that selected D-A-A-D copolymers can improve the electron- and hole- transporting abilities of the devices. Therefore, the designed copolymers would be a promising material for future development of light-emitting diodes, electrochromic windows, photovoltaic cells, and photorefractive materials.

Synthesis of some new heterocyclic azo dyes derived from 2-amino-3-cyano4.6-diarylpyridines and investigation of its absorption spectra and stability using the DFT

2020 ◽  
Vol 17 ◽  
Author(s):  
El-sayed M Abdelrehim
Keyword(s):  
Absorption Spectra ◽  
Elemental Analysis ◽  
Azo Dyes ◽  
Absorption Maximum ◽  
Density Functional ◽  
Energy Gap ◽  
Functional Theory ◽  
Mass Spectral ◽  
Chemical Reagents ◽  
Derivatives Of

Introduction: In continuation of our interest of 2-amino-3-cyano-4.6-diarylpyridines reactions in various fields of organic chemistry where we have previously used it in synthesis of many heterocyclic compounds [18-21] and where dyes generally have many applications especially when replacement of benzene or anthraquinone azo dyes with heterocyclic azo dyes so new derivatives of heterocyclic azo dyes derived from 2-amino-3-cyano-4.6-diarylpyridines were prepared. Materials and Methods: The IR spectra (KBr), NMR, elemental microanalyses and mass spectra spectrum, were performed at different faculties of science in Egypt. Absorption spectra were recorded on Unicam SP 750 in DMF and acetone using 1x 10-5 mol l-1 of dye concentration. Optimization was performed using density functional theory (DFT) and time dependent-DFT by applying Becke’s three-parameter hybrid exchange functional with Lee–Yang–Parr gradient-corrected correlation (B3LYP functional). The chemical reagents used in synthesis were purchased from Fluka, Sigma and Aldrich. Result and Discussions: The structure of the preparing Heterocyclic azo dyes is proved using spectroscopic tools and elemental analysis, and investigation of its absorption spectra indicates the effect of both solvent and substituent on absorption maximum. DFT calculations were performed on some the selected dyes. Conclusion: Structures of newly synthesized heterocyclic azo dyes were confirmed using elemental analysis, IR, 1H-NMR, 13CNMR and mass spectral data. DFT theory was used in explaining the electronic properties of the some selected dyes, where the energy gap can help in understanding the reactivity behaviour and stability of these compounds. Absorption spectra indicate the effect of both solvent and substituent on absorption maximum.

Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Bapan Saha ◽  
Pradip Kumar Bhattacharyya
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Structural Parameters ◽  
Visible Absorption ◽  
Functional Theory ◽  
Solvent Phase ◽  
Visible Spectra ◽  
Td Dft ◽  
Uv Visible

Abstract Effect of heteroatoms viz. BN and substituents viz. –Me (methyl), –OH (hydroxyl), –NH2 (amine), –COOH (carboxyl), and –CN (cyano) on the structural parameters, global reactivity, aromaticity, and UV-visible spectra of pyrene are studied with the help of density functional theory (DFT). Global reactivity parameters such as global hardness (η) and electrophilicity (ω) are calculated using density functional reactivity theory (DFRT). Time dependent density functional theory (TD-DFT) is explored for interpreting the UV-visible absorption spectra. Aromaticity of the pyrene rings are predicted from the nucleus independent chemical shift (NICS) values. Presence of BN unit and substituent induces reasonable impact on the studied parameters. The observed absorption spectra lie predominantly within the UV-region (both blue and red shifts are observed in presence of BN and substituent). HOMO energy and absorption spectra are affected nominally in solvent phase.

A theoretical investigation of tetrahydroquinoline dyes with different spacers used for sensitized solar cells

2011 ◽  
Vol 89 (8) ◽  
pp. 978-986 ◽  
Author(s):  
Jie Xu ◽  
Lei Wang ◽  
Li Liu ◽  
Zikui Bai ◽  
Luoxin Wang ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Molecular Structures ◽  
Absorption Bands ◽  
Functional Theory ◽  
Spacer Length ◽  
Solvent Interaction ◽  
Td Dft ◽  
Sensitized Solar Cells

The molecular structures and absorption spectra of three tetrahydroquinoline dyes (C2–1, C1–1, and C1–5) with a tetrahydroquinoline moiety as the electron donor, a cyanoacrylic acid moiety as the electron acceptor, and different thiophene-containing electron spacers were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The calculated geometries indicate that a strong conjugation is formed in the dyes and the conjugate length increases with the increase of spacer length. The interfacial charge transfer between the semiconductor electrode and the tetrahydroquinoline dyes are electron-injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to π–π* transitions, which exhibit appreciable red-shift with respect to the experimental bands owing to the lack of direct solute–solvent interaction and the inherent approximations in TD-DFT. Moreover, the effect of different spacers on the molecular structures, absorption spectra, and photovoltaic performance were comparatively discussed.

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