Atomistic Tight-Binding Theory Applied to Structural and Optical Properties of Silicon Nanodisks

2018 ◽  
Vol 47 (8) ◽  
pp. 4892-4901
Author(s):  
Worasak Sukkabot
Keyword(s):  
Optical Properties ◽  
Tight Binding ◽  
Binding Theory ◽  
Structural And Optical Properties

Effect of Cis-Backbone on Optical Properties of Polyphenylacetylene

2010 ◽  
Vol 428-429 ◽  
pp. 483-486
Author(s):  
Bao Gai Zhai ◽  
Yuan Ming Huang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Intermolecular Interactions ◽  
Density Of States ◽  
Tight Binding ◽  
Binding Theory ◽  
Concentrated Solutions ◽  
Fluorescence Studies ◽  
Excited Complex ◽  
Blue Photoluminescence

By controlling the temperature of chemical reaction, we synthesized four polyphenylacetylene samples, in which the percentages of cis configurations were determined to be 65, 75, 85 and 100%, respectively. Ultraviolet-visible and fluorescence studies show that the cis-configured backbones have posed significant effects on the optical absorption and fluorescence of the polyphenylacetylenes. Upon the 325-nm excitation, the dilute solutions of these cis-polyphenylacetylenes give off weak fluorescence with their peak located at about 390 nm, but the concentrated solutions of the polymer can give off strong orange-red fluorescence with their peak located at about 600 nm. With Hückel tight binding theory, both the E-k dispersion relations and the density of states were calculated for cis-polyphenylacetylene. Our results suggest that the blue photoluminescence of polyacetylenes origins from the backbone enhanced -conjugation of the phenyl chromophors in the polymer, and that intermolecular interactions can occur in the excited complex of the polymer.

A synergistic combination of local tight binding theory and second harmonic generation elucidating surface properties of ZnO nanoparticles

2017 ◽  
Vol 19 (44) ◽  
pp. 29991-29997 ◽  
Author(s):  
C. B. Nelson ◽  
T. Zubkov ◽  
J. D. Adair ◽  
M. Subir
Keyword(s):  
Optical Properties ◽  
Second Harmonic Generation ◽  
Surface Properties ◽  
Harmonic Generation ◽  
Zno Nanoparticles ◽  
Calculation Method ◽  
Second Harmonic ◽  
Tight Binding ◽  
Second Order ◽  
Binding Theory

A combined SHG and tight-binding calculation method reveals surface second-order optical properties of ZnO nanoparticles.

Surface States in Passivated, Unpassivated and Core/Shell Nanocrystals: Electronic Structure and Optical Properties

2003 ◽  
Vol 789 ◽  
Author(s):  
Garnett W. Bryant ◽  
W. Jaskolski
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Semiconductor Nanocrystals ◽  
Tight Binding ◽  
Surface States ◽  
Surface Effects ◽  
Atomic Scale ◽  
Core Shell ◽  
Binding Theory ◽  
Theoretical Understanding

ABSTRACTSurface effects significantly influence the functionality of semiconductor nanocrystals. A theoretical understanding of these surface effects requires models capable of describing surface details at an atomic scale, passivation with molecular ligands, and few-monolayer capping shells. We present an atomistic tight-binding theory of the electronic structure and optical properties of passivated, unpassivated and core/shell nanocrystals to study these surface effects.

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