148
I. F. Elegbeleye et al.
200
300
400
500
600
0,00
0,02
0,04
0,06
0,08
0,10
0,12
0,14
0,16
f
Wavelenght (nm)
Ruthenium N3
Fig. 3 Simulated absorption spectra (oscillator strength, f, versus wavelength) of ruthenium (N3)
complex
Table 2 Computed light harvesting efficiencies of ruthenium (N3) complex at the three absorption
peaks
Wavelength (nm)
Oscillator strength
LHE
LHE (%)
Wavelength (nm)
311
0.05
0.10
10
311
388
0.11
0.22
22
388
480
0.15
0.29
29
480
all the three absorption peaks, the ruthenium complex has an average LHE value of
20.1%.
3.2.2 The Computed Energies of HOMO and LUMO, HOMO-LUMO
Energy Gap and Isodensity Surfaces of Ruthenium (N3) Complex
The computed energies of HOMO and LUMO and the HOMO-LUMO energy gap of
the ruthenium (N3) complex are presented in Table 3 and compared with the results of
Table 3 Energies of HOMO, LUMO and HOMO-LUMO energy gap of the ruthenium (N3)
complex
Dye (N3)
HOMO (eV)
LUMO (eV)
H-L gap (eV)
Experimental work [24, 29]
−5.36
−3.47
1.89
Computed [23]
−5.67
−3.63
1.96
This work
−5.03
−3.01
2.02