Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response

2019 ◽  
Vol 43 (15) ◽  
pp. 5727-5736 ◽  
Author(s):  
Faizan Ullah ◽  
Naveen Kosar ◽  
Khurshid Ayub ◽  
Mazhar Amjad Gilani ◽  
Tariq Mahmood
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Optical Response ◽  
Nonlinear Optical Response ◽  
Functional Theory ◽  
Boron Phosphide

Three series of compounds Li2F@B12P12, Li3O@B12P12 and Li4N@B12P12 are theoretically designed and investigated for their nonlinear optical response using density functional theory (DFT).

Two haloid borate crystals with large nonlinear optical response

2017 ◽  
Vol 19 (28) ◽  
pp. 18416-18425 ◽  
Author(s):  
A. H. Reshak ◽  
S. Auluck
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Photophysical Properties ◽  
Optical Response ◽  
Nonlinear Optical Response ◽  
Functional Theory

The photophysical properties of the noncentrosymmetric haloid borates K3B6O10X (X = Cl or Br) are calculated using density functional theory within the recently modified Becke–Johnson potential.

Density functional theory study of pure octupolar porphyrazines with second-order nonlinear optical activity

2014 ◽  
Vol 18 (08n09) ◽  
pp. 715-720 ◽  
Author(s):  
Luyang Zhao ◽  
Chao Chen ◽  
Zimeng Li ◽  
Dongdong Qi ◽  
Jianzhuang Jiang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Molecular Size ◽  
Optical Response ◽  
Second Order ◽  
Nonlinear Optical Response ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Molecular Compounds

Delicately designed pure octupolar molecular compounds, tetra(triptycene)porphyrazine and its skeleton expanded derivatives have been studied on the basis of density functional theory. The pure octupolar contribution with better isotropy to the second-order nonlinear optical response for these compounds is revealed, with further investigation to the molecular size effects, as well as peripheral polarized substituent influences to the nonlinear optical response.

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.

Theoretical Study on Open-Shell Nonlinear Optical Systems

2004 ◽  
Vol 846 ◽  
Author(s):  
Masayoshi Nakano ◽  
Ryohei Kishi ◽  
Nozomi Nakagawa ◽  
Tomoshige Nitta ◽  
Takashi Kubo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Control Parameter ◽  
Theoretical Study ◽  
Open Shell ◽  
Optical Systems ◽  
Dft Methods ◽  
Functional Theory ◽  
Diradical Character

ABSTRACTThe static second hyperpolarizabilities (γ) of open-shell organic nonlinear optical (NLO) systems composed of singlet diradical molecules are investigated using ab initio molecular orbital (MO) and density functional theory (DFT) methods. It is found that neutral singlet diradical systems with intermediate diradical characters tend to enhance γ as compared to those with small and large diradical characters. This suggests that the diradical character is a novel control parameter of γ for singlet diradical systems.

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