Theoretical Investigation of Optical and Nonlinear Optical (NLO) Properties of 3‐Azabenzanthrone Analogues : DFT and TD‐DFT Approach.

2019 ◽  
Vol 4 (34) ◽  
pp. 10033-10045 ◽  
Author(s):  
Prerana K M. Lokhande ◽  
Dinesh S. Patil ◽  
Mayuri M Kadam ◽  
Nagaiyan Sekar
Keyword(s):  
Theoretical Investigation ◽  
Nonlinear Optical ◽  
Nlo Properties ◽  
Td Dft

A Joint Experimental and Theoretical Investigation on Nonlinear Optical (NLO) Properties of a New Class of Push-Pull Spirobifluorene Compounds

2010 ◽  
Vol 2010 (21) ◽  
pp. 4004-4016 ◽  
Author(s):  
Fabio Rizzo ◽  
Marco Cavazzini ◽  
Stefania Righetto ◽  
Filippo De Angelis ◽  
Simona Fantacci ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Nonlinear Optical ◽  
Nlo Properties ◽  
New Class

Synthesis, characterization and theoretical investigation of the structure, electronic and third-order nonlinear optical (NLO) properties of M(dnpi)2 (M=Mn2+ and Ni2+)

2013 ◽  
Vol 182 ◽  
pp. 60-66 ◽  
Author(s):  
Guodong Tang ◽  
ShanShan Kou ◽  
Zaichao Zhang ◽  
Tingting Tang ◽  
Lance F. Culnane ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Nonlinear Optical ◽  
Third Order ◽  
Nlo Properties

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).

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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....

Optical, electrochemical and third-order nonlinear optical studies of triphenylamine substituted zinc phthalocyanine

2016 ◽  
Vol 20 (08n11) ◽  
pp. 1173-1181 ◽  
Author(s):  
Narra Vamsi Krishna ◽  
Puliparambil Thilakan Anusha ◽  
S. Venugopal Rao ◽  
L. Giribabu
Keyword(s):  
Nonlinear Optical ◽  
Emission Spectra ◽  
Optical Emission ◽  
Soret Band ◽  
Laser Pulses ◽  
Zinc Phthalocyanine ◽  
Third Order ◽  
Time Resolved ◽  
Nlo Properties ◽  
Scan Data

Zinc phthalocyanine possessing triphenylamine at its peripheral position has been synthesized and its optical, emission, electrochemical and third-order nonlinear optical (NLO) properties were investigated. Soret band was broadened due to the presence of triphenylamine moiety. Electrochemical properties indicated that both oxidation and reduction processes were ring centered. Emission spectra were recorded in different solvents and the fluorescence yields obtained were in the range of 0.02–0.17 while the time-resolved fluorescence data revealed radiative lifetimes of typically few ns. Third-order NLO properties of this molecule have been examined using the Z-scan technique with picosecond (ps) and femtoseocnd (fs) pulses. Closed and open aperture Z-scan data were recorded with 2 ps/1 50 fs laser pulses at a wavelength of 800 nm and NLO coefficients were extracted from both the data. Our data clearly suggests the potential of this molecule for photonics applications.

THE INVESTIGATION OF ELECTRONIC PROPERTIES AND MICROSCOPIC SECOND-ORDER NONLINEAR OPTICAL BEHAVIOR OF 1-SALICYLIDENE-3-THIO-SEMICARBAZONE

2007 ◽  
Vol 16 (01) ◽  
pp. 91-99 ◽  
Author(s):  
ASLI KARAKAS ◽  
HUSEYIN UNVER ◽  
AYHAN ELMALI
Keyword(s):  
Molecular Orbital ◽  
Electronic Transition ◽  
Nonlinear Optical ◽  
Dipole Moments ◽  
Empirical Method ◽  
Second Order ◽  
Nlo Properties ◽  
Calculation Results ◽  
Moller Plesset ◽  
Semi Empirical

To investigate the microscopic second-order nonlinear optical (NLO) behavior of the 1-salicylidene-3-thio-semicarbazone Schiff base compound, the electric dipole moments (μ), linear static polarizabilities (α) and first static hyperpolarizabilites (β) have been calculated using finite field second-order Møller-Plesset perturbation (FF MP2) theory. The ab-initio results on (hyper)polarizabilities show that the investigated molecule might have microscopic NLO properties with non-zero values. To understand the NLO behavior in the context of molecular orbital structure, we have also examined the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO gap in the same theoretical framework as the (hyper)polarizability calculations. In addition to the NLO properties, the electronic transition spectra have been computed using a semi-empirical method (ZINDO). ZINDO calculation results show that the electronic transition wavelengths have been estimated to be shorter than 400 nm.

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