Experimental and Theoretical Investigation of the Photoelectrical Properties of Tetrabromophenol Blue- and Bromoxylenol Blue-Based Solar Cells

Table 4

The calculated ionization energy (eV), electron affinity (eV), electronegativity (eV), hardness (eV), softness (eV⁻¹), electrophilicity index, and total molecular energies (Hartree) for the Tetrabromophenol blue and Bromoxylenol blue with the 6-31G(d) basis set.

Dye		I	A	χ	η	S	ΔE	ETOTAL	φ
Tetrabromophenol blue	Gas	6.69	2.17	4.430	2.260	1.480	4.52	−22075.48	4.323
	Solvent	6.64	2.10	4.370	2.270	1.463	4.54	−22075.50	4.206
Bromoxylenol Blue	Gas	6.20	1.32	3.760	2.440	1.207	4.88	−6806.13	2.897
	Solvent	6.27	1.29	3.780	2.490	1.259	4.98	−6806.15	2.869

ΔE = E_HOMO − E_LUMO; I = −E_HOMO; A = −E_LUMO;  = (I + A)/2; η = (I − A)/2; S = I/2η; φ = ²/2η.