scholarly journals A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study

2021 ◽  
Vol 09 (04) ◽  
pp. 215-237
Author(s):  
Fritzgerald Kogge Bine ◽  
Numbonui Stanley Tasheh ◽  
Julius Numbonui Ghogomu
Keyword(s):  
Charge Transport ◽  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Dft Study ◽  
Nlo Properties ◽  
Chemical Screening ◽  
Hybrid Ligands

scholarly journals DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7779-7789 ◽  
Author(s):  
Asmat Ullah Khan ◽  
Rasheed Ahmad Khera ◽  
Naveed Anjum ◽  
Rao Aqil Shehzad ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Dft Study ◽  
Nlo Properties ◽  
Non Linear ◽  
Linear Optical Properties

DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN).

scholarly journals Study of 1st and 2nd order nonlinear optical( NLO ) properties of chalcone derivative 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one using quantum chemical techniques

2016 ◽  
Vol 4 (1) ◽  
Author(s):  
Ram Kumar Tiwari ◽  
Rakesh Kumar Singh
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Visible Range ◽  
Functional Theory ◽  
Nlo Properties ◽  
Nonlinear Properties ◽  
Chalcone Derivative ◽  
Chemical Techniques

The chalcone derivative 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one has been investigated by quantum chemical calculations carried out using density functional theory. The nonlinear optical properties of the molecule are studied in the gas phase. The study shows that the molecule is transparent in the entire visible range. The effect of position of functional groups on the mobility of charges in push-pull type of structure has been discussed. Nonlinear properties of the molecule show that the molecule has a potential candidature for organic NLO material.

Theoretical insights into the structural, photophysical and nonlinear optical properties of phenoxazin-3-one dyes

2019 ◽  
Vol 43 (34) ◽  
pp. 13616-13629
Author(s):  
Muhammed Jeneesh Kariyottu Kuniyil ◽  
Ramanathan Padmanaban
Keyword(s):  
Optical Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Nlo Properties

Here we investigate the structural, photophysical and nonlinear optical (NLO) properties of phenoxazin-3-one dyes, resazurin (Rz) and resorufin (Rf), by performing quantum chemical calculations using the DFT and TDDFT methods.

Exploring the possible existence of oxygen-bridged planarized 4-aminopyridine: promising structure, charge transport and nonlinear optical properties

2017 ◽  
Vol 5 (28) ◽  
pp. 7102-7109 ◽  
Author(s):  
Shabbir Muhammad ◽  
Ahmad Irfan ◽  
Aijaz Rasool Chaudhry ◽  
Abdullah G. Al-Sehemi
Keyword(s):  
Optical Properties ◽  
Charge Transport ◽  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
First Time ◽  
Shed Light

In the present quantum chemical investigation, for the first time, we shed light on the promising structure, charge transport and nonlinear optical properties (NLO) of oxygen-bridged planarized 4-aminopyridine (APY3O3).

Effect of the Side-Chain Length and NLO Properties of the N-ethyl-N,N,N-trialkylammonium Ionic Liquids – A DFT Study

2021 ◽  
pp. 116251
Author(s):  
M.A. Olea-Amezcua ◽  
J.E. Castellanos-Águila ◽  
H. HernÁndez-Cocoletzi ◽  
E. Ferreira ◽  
M. Trejo-Durán ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Chain Length ◽  
Dft Study ◽  
Side Chain ◽  
Side Chain Length ◽  
Nlo Properties

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

Colloidal semiconductor nanocrystals: synthesis, optical nonlinearity, and related device applications

2021 ◽  
Author(s):  
Min Li ◽  
Cong Wang ◽  
Lude Wang ◽  
Han Zhang
Keyword(s):  
Nonlinear Optical ◽  
Rapid Development ◽  
Semiconductor Nanocrystals ◽  
Optical Nonlinearity ◽  
Photonic Devices ◽  
Nlo Properties ◽  
Novel Materials ◽  
Colloidal Semiconductor Nanocrystals ◽  
Device Applications ◽  
Colloidal Semiconductor

The rapid development of photonic devices requires the exploration of novel materials with superior nonlinear optical (NLO) properties. Colloidal semiconductor nanocrystals (NCs) exhibit size-tunable exciton resonances and excellent NLO properties....

scholarly journals Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Zinc Phthalocyanine ◽  
Dye Sensitized ◽  
Td Dft ◽  
Quantum Chemical Approach ◽  
Sensitized Solar Cells

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

Sign in / Sign up

Export Citation Format

Share Document