Second-order nonlinear optical properties of Stenhouse photoswitches: insights from density functional theory

2018 ◽  
Vol 20 (43) ◽  
pp. 27658-27667 ◽  
Author(s):  
Claire Tonnelé ◽  
Benoît Champagne ◽  
Luca Muccioli ◽  
Frédéric Castet
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Harmonic Generation ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Nonlinear Optical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Nonlinear optical properties of Stenhouse photoswitches are computed using time-dependent density functional theory, revealing large variations in the amplitude and symmetry of the second harmonic generation responses.

Synthesis, photophysical and nonlinear optical properties of a series of ball-type phthalocyanines in solution and thin films

2017 ◽  
Vol 41 (5) ◽  
pp. 2020-2028 ◽  
Author(s):  
Njemuwa Nwaji ◽  
John Mack ◽  
Jonathan Britton ◽  
Tebello Nyokong
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Time Dependent ◽  
Optical Behaviour ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

Ball-type phthalocyanines containing heavy central metals show enhanced nonlinear optical behaviour in solution or when embedded in polymer thin films. Time dependent density functional theory (TD-DFT) calculations were used to explain the spectra.

scholarly journals Enhanced nonlinear optical response of graphene-based nanoflake van der Waals heterostructures

RSC Advances ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 5590-5600
Author(s):  
Sumandeep Kaur ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Van Der Waals ◽  
Time Dependent ◽  
Nonlinear Optical Response ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Dependent Density

The nonlinear optical properties of van der Waals bilayer heterostructures composed of graphene/h-BN and graphene/phosphorene nanoflakes are investigated using time-dependent density functional theory.

Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory

2011 ◽  
Vol 1370 ◽  
Author(s):  
E. Luppi ◽  
H. Hübener ◽  
M. Bertocchi ◽  
E. Degoli ◽  
S. Ossicini ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Second Harmonic ◽  
Chem Phys ◽  
Local Fields ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

ABSTRACTWe developed an ab initio formalism based on Time-Dependent Density-Functional Theory for the calculation of the second-order susceptibility Χ(2) (Luppi et al. J. Chem. Phys. 132, 241104(2010)). We apply this formalism to the calculation of second-harmonic generation spectra of hexagonal SiC polytypes, ZnGeP2 (ZGP) and GaP. Starting from the independent-particle approximation, we include manybody effects, such as quasiparticle via the scissors operator, crystal local fields and excitons. We consider two different types of kernels: the ALDA and the “long-range” kernel. We analyze the effects of the different electron-electron descriptions in the spectra, finding good agreement with experiments.

scholarly journals Performance of polarisation functionals for linear and nonlinear optical properties of bulk zinc chalcogenides ZnX (X = S, Se, and Te)

2016 ◽  
Vol 18 (31) ◽  
pp. 21179-21189 ◽  
Author(s):  
M. Grüning ◽  
C. Attaccalite
Keyword(s):  
Optical Properties ◽  
Second Harmonic Generation ◽  
Dielectric Function ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Time Dependent ◽  
Functional Theory ◽  
Linear And Nonlinear ◽  
Dependent Density

We calculated the frequency dependent macroscopic dielectric function and second-harmonic generation of cubic ZnS, ZnSe and ZnTe within time-dependent density-polarisation functional theory.

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