Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT Table-1: Electronic properties of D1, D1A, D2, D2A,D3 and D3A by using GGA-PBE, DFTB and Hybrid-B3LYP/TD-DFT
Dyes GGA-PBE GGA-PBE GGA-PBE SCC-DFTB SCC-DFTB SCC-DFTB Hybrid-B3LYP Hybrid-B3LYP Hybrid-B3LYP
HOMO level (eV) LUMO Level (eV) Band gap (eV)
HOMO level(eV)
LUMO Level(eV) Band gap(eV) HOMO Level(eV) LUMO Level(eV) Band gap(eV)
D1 -5.0 -3.9 1.1 -5.2 -3.9 1.3 -5.6 -3.2 2.4
D1A -4.9 -3.8 1.1 -5.1 -3.8 1.3 -5.6 -3.2 2.4
D2 -5.0 -4.1 0.9 -5.2 -3.9 1.3 -5.6 -3.5 2.1
D2A -5.0 -4.0 1.0 -5.2 -3.9 1.3 -5.6 -3.4 2.2
D3 -5.0 -4.2 0.8 -5.1 -3.9 1.2 -5.6 -3.5 2.1
D3A -5.0 -4.1 0.9 -5.1 -3.9 1.2 -5.6 -3.5 2.1