Table 3.

Theoretical values for semiconducting properties of DPP pigments. Band gaps and mobilities were calculated with density functional theory using the B3LYP (PW6B95) functional with D3BJ dispersion correction and def2-TZVP basis set. Reorganization energies were calculated with the same functionals but using the smaller def2-SVPD basis set.

Material	Band gap (eV)	HOMO (eV)	LUMO (eV)	Reorganization energy (meV)	Calc. mobility (cm2/V s)
DPP	1.6 (1.6)	−3.3 (−3.2)	−1.6 (−1.5)	λe = 184 (241) λh = 317 (353)	μe = 0.09 (0.04) μh = 0.08 (0.05)
p-Cl–DPP	1.4 (1.5)	−3.0 (−2.9)	−1.6 (−1.5)	λe = 182 (192) λh = 328 (354)	μe = 0.09 (0.08) μh = 0.17 (0.12)
p-Br–DPP	1.6 (1.6)	−2.8 (−2.6)	−1.2 (−1.0)	λe = 175 (186) λh = 316 (344)	μe = 0.12 (0.10) μh = 0.29 (0.20)