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 (𝑓), and the orbitals involved in the transitions. Only excited states with f > 0.02 are shown.

Copper complex	λ (nm)	E (eV)	𝑓	Assignment; H = HOMO, L = LUMO, and L + 1 = LUMO + 1
CuL4	562	2.21	0.048	H−1 → L (61%) H → L (26%) H−1 → L + 1 (10%)
	495	2.51	0.026	H−1 → L + 1 (75%) H → L + 1 (17%)
	352	3.52	0.057	H−1 → L + 3 (51%) H → L + 3 (29%) H−1 → L + 4 (11%) H → L + 4(7%)
CuL6	505	2.45	0.243	H → L (66%) H−1 → L + 1 (29%)
	413	3.00	0.030	H → L + 2 (54%) H−2 → L (21%) H−1 → L + 2 (16%) H → L + 3 (6%)
	381	3.25	0.028	H−1 → L + 3 (78%) H−2 → L + 1 (7%) H−3 → L (7%)
	319	3.89	0.092	H−4 → L (52%) H−3 → L (21%) H−6 → L (18%)
CuL7	500	2.48	0.267	H−1 → L + 1 (+52%) H → L (+47%)
	391	3.17	0.045	H → L + 3 (65%) H−1 → L + 2 (32%)
	315	3.94	0.285	H−4 → L + 1 (46%) H−6 → L (43%)
CuL8	535	2.32	0.391	H−1 → L + 1 (52%) H → L (45%)
	428	2.90	0.112	H → L + 3 (60%) H−1 → L + 2 (37%)
	358	3.46	0.025	H−1 → L + 4 (56%) H → L + 5 (40%)
	328	3.78	0.303	H−5 → L (47%) H−6 → L + 1 (40%) H−7 → L (5%)
CuL9	536	2.31	0.376	H−1 → L + 1 (52%) H → L (45%)
	430	2.88	0.102	H → L + 3 (61%) H−1 → L + 2 (37%)
	329	3.77	0.280	H−5 → L (48%) H−6 → L + 1 (39%)