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

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.

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Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01060 ◽

2016 ◽

Vol 12 (3) ◽

pp. 1294-1304 ◽

Cited By ~ 12

Author(s):

Zhongwei Hu ◽

Jochen Autschbach ◽

Lasse Jensen

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Time Dependent ◽

Response Theory ◽

Third Order ◽

Functional Theory ◽

Dependent Density

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Nonlinear optical response in solids from time-dependent density-functional theory simulations

The Journal of Chemical Physics ◽

10.1063/1.4818807 ◽

2013 ◽

Vol 139 (8) ◽

pp. 084104 ◽

Cited By ~ 8

Author(s):

Vladimir A. Goncharov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Nonlinear Optical ◽

Optical Response ◽

Time Dependent ◽

Nonlinear Optical Response ◽

Functional Theory ◽

Dependent Density

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Nonlinear Optical Properties of Conjugated Molecules Studied by Time-Dependent Density Functional Theory

10.1063/1.2836072 ◽

2007 ◽

Author(s):

J. Guthmuller ◽

D. Simon ◽

Theodore E. Simos ◽

George Maroulis

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Time Dependent ◽

Conjugated Molecules ◽

Functional Theory ◽

Dependent Density

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

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05843a ◽

2018 ◽

Vol 20 (43) ◽

pp. 27658-27667 ◽

Cited By ~ 11

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.

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pH-Switchability and Second-Order Nonlinear Optical Properties of Monocyclopentadienylruthenium(II)/iron(II) Tetrazoles/Tetrazolates: Synthesis, Characterization, and Time-Dependent Density Functional Theory Calculations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.7b00138 ◽

2017 ◽

Vol 56 (12) ◽

pp. 6849-6863 ◽

Cited By ~ 5

Author(s):

Pedro R. Florindo ◽

Paulo J. Costa ◽

M. F. M. Piedade ◽

M. Paula Robalo

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Second Order ◽

Nonlinear Optical Properties ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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

New Journal of Chemistry ◽

10.1039/c6nj03662g ◽

2017 ◽

Vol 41 (5) ◽

pp. 2020-2028 ◽

Cited By ~ 18

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.

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