Density functional theory orbital energies for predicting ionization energies

2012 ◽  
Author(s):  
Ulrike Salzner ◽  
Roi Baer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Ionization Energies ◽  
Orbital Energies

scholarly journals Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Orbital Energies ◽  
Sensitized Solar Cells

Geometries, electronic properties, and absorption spectra of the dyes which are a combination of thiophene based dye (THPD) and IR dyes (covering IR region; TIRBD1-TIRBD3) were performed using density functional theory (DFT) and time dependent density functional theory (TD-DFT), respectively. Different electron donating groups, electron withdrawing groups, and IR dyes have been substituted on THPD to enhance the efficiency. The bond lengths of new designed dyes are almost the same. The lowest unoccupied molecular orbital energies of designed dyes are above the conduction band of TiO2 and the highest occupied molecular orbital energies are below the redox couple revealing that TIRBD1-TIRBD3 would be better sensitizers for dye-sensitized solar cells. The broad spectra and low energy gap also showed that designed materials would be efficient sensitizers.

Validation of Koopmans' theorem for density functional theory binding energies

2015 ◽  
Vol 17 (6) ◽  
pp. 4015-4019 ◽  
Author(s):  
Noèlia Pueyo Bellafont ◽  
Francesc Illas ◽  
Paul S. Bagus
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Binding Energies ◽  
Functional Theory ◽  
Orbital Energies ◽  
Koopmans Theorem

Koopman's theorem does not hold for Kohn–Sham orbital energies but does provide correct shifts with respect to a given reference.

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