International Journal of Photoenergy / 2013 / Article / Tab 2

Research Article

Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells

Table 2

Copper complexes electronic excited states, showing wavelengths (nm), energies (eV), oscillator strength ( ), and the orbitals involved in the transitions. Only excited states with f > 0.02 are shown.

Copper complexλ (nm)E (eV) Assignment; H = HOMO, L = LUMO, and L + 1 = LUMO + 1

CuL45622.210.048H−1 → L (61%) H → L (26%) H−1 → L + 1 (10%)
4952.510.026H−1 → L + 1 (75%) H → L + 1 (17%)
3523.520.057H−1 → L + 3 (51%) H → L + 3 (29%) H−1 → L + 4 (11%) H → L + 4(7%)
CuL65052.450.243H → L (66%) H−1 → L + 1 (29%)
4133.000.030H → L + 2 (54%) H−2 → L (21%) H−1 → L + 2 (16%) H → L + 3 (6%)
3813.250.028H−1 → L + 3 (78%) H−2 → L + 1 (7%) H−3 → L (7%)
3193.890.092H−4 → L (52%) H−3 → L (21%) H−6 → L (18%)
CuL75002.480.267H−1 → L + 1 (+52%) H → L (+47%)
3913.170.045H → L + 3 (65%) H−1 → L + 2 (32%)
3153.940.285H−4 → L + 1 (46%) H−6 → L (43%)
CuL85352.320.391H−1 → L + 1 (52%) H → L (45%)
4282.900.112H → L + 3 (60%) H−1 → L + 2 (37%)
3583.460.025H−1 → L + 4 (56%) H → L + 5 (40%)
3283.780.303H−5 → L (47%) H−6 → L + 1 (40%) H−7 → L (5%)
CuL95362.310.376H−1 → L + 1 (52%) H → L (45%)
4302.880.102H → L + 3 (61%) H−1 → L + 2 (37%)
3293.770.280H−5 → L (48%) H−6 → L + 1 (39%)