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