Organic Dyes Containing Coplanar Dihexyl-Substituted Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells

Table 4

Relevant calculation details for the CL1-dye: wavelength at maximum absorbance (λ_max^Th) and HOMO (H), LUMO (L) positions and H-L gap (Δ_HL = E_LUMO − E_HOMO). For titania, we have reported the lowest transition valence band maximum (VBM) and the conduction band minimum (CBM) as well as the orbital-energy bandgap (E_g).

System	Approx.	λmax^Th; eV (nm)	H (eV)	L (eV)	ΔHL (eV)
CL1	B3LYP	2.0 (618.4)	−5.0	−2.8	2.3
	CAM-B3LYP	2.7 (453.6)	−6.2	−1.7	4.6
System	Approx.	1st trans.; eV (nm)	VBM; (eV)	CBM; (eV)	Eg (eV)
TiO2	B3LYP	3.8 (326.3)	−7.5	−3.0	4.5
	CAM-B3LYP	4.4 (279.9)	−9.2	−1.7	7.6