Table-2: The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Table-2:
The obtained values of highest absorption wavelength
(λmax), maximum oscillator strength (f), absorption
energies (ΔE) and light harvesting efficiency (LHE), using GGA-PBE,
SCC-DFTB and Hybrid-B3LYP functional: TD-DFT study |
Dyes |
GGA-PBE/TD-DFT |
GGA-PBE/TD-DFT |
GGA-PBE/TD-DFT |
GGA-PBE/TD-DFT |
SCC-DFTB |
SCC-DFTB |
SCC-DFTB |
SCC-DFTB |
Hybrid-B3LYP/TD-DFT |
Hybrid-B3LYP/TD-DFT |
Hybrid-B3LYP/TD-DFT |
Hybrid-B3LYP/TD-DFT |
|
λ
(nm)
|
f (a.u)
|
E (eV)
|
LHE
|
λ
(nm)
|
E
(eV)
|
f
(a.u)
|
LHE
|
λ
(nm)
|
f
(a.u)
|
E
(eV)
|
LHE
|
D1
|
539
|
1.01
|
2.3
|
0.90
|
652
516
|
1.9
2.4
|
0.68
0.44
|
0.80
0.64
|
495
|
1.3
|
2.5
|
0.95
|
D1A
|
639
|
1.08
|
1.9
|
0.91
|
688
590
|
1.8
2.1
|
0.68
0.46
|
0.80
0.66
|
539
619
|
1.64
0.31
|
2.3
2.0
|
0.98
0.51
|
D2
|
688
|
0.16
|
1.8
|
0.31
|
619
495
|
2.0
2.5
|
0.38
0.66
|
0.59
0.79
|
413
476
|
0.96
0.38
|
3.0
2.6
|
0.90
0.59
|
D2A
|
688
563
|
0.27
0.24
|
1.8
2.2
|
0.47
0.43
|
688
619
539
|
1.8
2.0
2.3
|
0.49
0.26
0.48
|
0.67
0.45
0.67
|
476
|
1.4
|
2.6
|
0.96
|
D3
|
774
688
|
0.29
0.20
|
1.6
1.8
|
0.49
0.37
|
688
563
|
1.8
2.2
|
0.53
0.81
|
0.70
0.85
|
563
413
|
0.84
0.98
|
2.2
3.0
|
0.86
0.90
|
D3A
|
855
|
0.45
|
1.4
|
0.65
|
744
819
|
1.6
2.0
|
0.64
0.87
|
0.77
0.87
|
619
476
|
0.81
1.0
|
2.0
2.6
|
0.85
0.90
|