Electronic structure calculations of Si quantum dot: effects of dimer formation and oxidation on electronic and optical properties

2004 ◽  
Vol 323 (5-6) ◽  
pp. 449-454 ◽  
Author(s):  
Masahiko Nishida
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Quantum Dot ◽  
Electronic Structure Calculations ◽  
Dimer Formation ◽  
Electronic And Optical Properties ◽  
Si Quantum Dot ◽  
Structure Calculations

Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor–acceptor conjugated polymers

2014 ◽  
Vol 2 (42) ◽  
pp. 8873-8879 ◽  
Author(s):  
Igo T. Lima ◽  
Chad Risko ◽  
Saadullah G. Aziz ◽  
Demétrio A. da Silva Filho ◽  
Jean-Luc Brédas
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Conjugated Polymers ◽  
Conjugated Polymer ◽  
Electronic Structure Calculations ◽  
Polymer Backbone ◽  
Steric Interactions ◽  
Electronic And Optical Properties ◽  
Donor Acceptor ◽  
Structure Calculations

Orthogonally conjugated moieties appended to a conjugated polymer backbone are used to control solubility and packing. Here, electronic-structure calculations show how such configurations impact the polymer geometry and the electronic/optical properties.

Ab initio electronic structure calculations and optical properties of ordered and disordered Ni3Al

2011 ◽  
Vol 509 (17) ◽  
pp. 5230-5237 ◽  
Author(s):  
Altaf Hussain ◽  
Sitaram Aryal ◽  
Paul Rulis ◽  
M. Arshad Choudhry ◽  
Jun Chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure

scholarly journals Dielectric and Absorbate Effects on the Optical Properties of Phosphazenes

1993 ◽  
Vol 328 ◽  
Author(s):  
KIM F. Ferris ◽  
W. D. Samuels ◽  
Y. Morita ◽  
G. J. Exarhos
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Electronic Structure Calculations ◽  
Model Systems ◽  
Cyclic Molecules ◽  
Out Of Plane ◽  
Linear And Nonlinear ◽  
Bonding Systems ◽  
Structure Calculations

ABSTRACTThe optical response of polyphosphazenes can be directly related to the π (out-of-plane) and π′ (in-plane) bonding interactions intrinsic to the electronic structure of these Materials. Altering this structure either by hydrogen bonding or absórbate effects, affects both the linear and nonlinear optical susceptibilities. In this paper, we have performed electronic structure calculations on the cyclic Molecules, P3N3 (NHCH3)6, P3N3(SCH3)6, P3N3 (OCH3)6 and P4N4 (NHCH3)8 as model systems for the polymer. Charge distribution arguments are discussed to explain the influence of a polarizing electric field on the π bonding systems, and are used to suggest methods to enhance their nonlinearities.

Effect of dynamic disorder on charge carrier dynamics in Ph4DP and Ph4DTP molecules

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38722-38732 ◽  
Author(s):  
K. Navamani ◽  
K. Senthilkumar
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Charge Carrier ◽  
Charge Transport ◽  
Electronic Structure Calculations ◽  
Carrier Dynamics ◽  
Dynamic Disorder ◽  
Charge Carrier Dynamics ◽  
Structure Calculations

Electronic structure calculations were used to study the charge transport and optical properties of 2,2′,6,6′-tetraphenyldipyranylidene (Ph4DP) and its sulfur analogue 2,2′,6,6′-tetraphenyldithiopyranylidene (Ph4DTP) based molecules.

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