Donor–Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical Structure Modifications on the Electronic and Optical Properties

2012 ◽  
Vol 45 (16) ◽  
pp. 6405-6414 ◽  
Author(s):  
Laxman Pandey ◽  
Chad Risko ◽  
Joseph E. Norton ◽  
Jean-Luc Brédas
Keyword(s):  
Optical Properties ◽  
Theoretical Investigation ◽  
Organic Photovoltaics ◽  
Chemical Structure ◽  
Electronic And Optical Properties ◽  
Donor Acceptor ◽  
The Impact

The impact of endohedral atoms on the electronic and optical properties of Au25(SR)18 and Au38(SR)24

2016 ◽  
Vol 18 (46) ◽  
pp. 31419-31423 ◽  
Author(s):  
A. Muñoz-Castro
Keyword(s):  
Optical Properties ◽  
Electronic And Optical Properties ◽  
The Impact

Analysis of the endohedral atom role allows to rationalize their versatility as nanomaterials.

scholarly journals A DFT Study of the Impact of Doping on the Electronic and Optical Properties of Indium Nitride Nanocage

2021 ◽  
Author(s):  
Amarjyoti Das ◽  
Rajesh Kumar Yadav
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Density Functional ◽  
Chemical Potential ◽  
Energy Gap ◽  
Indium Nitride ◽  
Wavelength Region ◽  
Binding Energies ◽  
Electronic And Optical Properties ◽  
The Impact

Abstract Density functional theory (DFT) calculations are used to investigate the structural, electronic, and optical properties of the significant fullerene-like cage of In12N12 nanoclusters with Zn (group II) and Si (group IV) dopants. In terms of formation energies and binding energies, the structural stability of the nanocages were studied. It has been seen that stability of the structure is slightly increases with the inclusion of doping. The study found that both the dopants significantly reduce the energy gap of the In12N12 nanocluster. The electronic properties of the In12N12 nanocluster seems to be sensitive to dopants, and it could be altered by a specific impurity. Moreover, electronic properties such as density of states (DOS) analysis, dipole moment, HOMO energies, LUMO energies, energy gaps, chemical potential, electron affinity, ionization potential, hardness, and electrophilicity index are also discussed. The optical absorption spectra of pure and doped nanocages were computed using TDDFT formalism. The maximum wavelength of the pure In12N12 nanocage is moved towards higher wavelength region within the infrared region after doping with Zn and Si, indicating a redshift.

The Second-Order NLO and TADF Properties of Donor−Acceptor Dihydropyrene – Cyclophanediene System: the Impact of Molecular Architectures and Polarizable Environment

2021 ◽  
Author(s):  
yao Yao ◽  
Hongliang Xu ◽  
Zhong-Min Su
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Delayed Fluorescence ◽  
Second Order ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Donor Acceptor ◽  
Molecular Architectures ◽  
The Impact

The electro-optical properties (nonlinear optical (NLO) and thermally activated delayed fluorescence (TADF) properties) of negative T-type dihydropyrene (DHP)-cyclophanediene (CPD) photoswitch were studied systematically in this work. An interesting “seesaw” phenomenon...

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