Theoretical design of coupled organic-inorganic systems.
Metallo-organic molecules with highly conjugated pi-electrons, like phthalocyanines (Pc's), are widely investigated for usage in electronic and electro-optic devices. However, their weak coupling with semiconductors is an obstacle to technological applications. Here we report a first-principle theoretical study of some fundamental features of the Pc-semiconductor interaction. Our results shed light on the general problem of organic-inorganic coupling and show that an effective coupling can be achieved by a careful choice of the Pc-substrate system and the semiconductor doping. Our results also reveal a universal alignment of the Pc electronic levels to the semiconductor band gap and suggest a general procedure for designing efficiently coupled organic-inorganic systems.
Department of Chemistry, Universitá di Roma La Sapienza, Piazzale A. Moro 2, 00185 Rome, Italy.
G
G
Mattioli
F
F
Filippone
P
P
Giannozzi
R
R
Caminiti
A
A
Amore Bonapasta
D007211:Indoles / Q000737:chemistry*; D054833:Isoindoles; D008665:Metalloporphyrins / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D012666:Semiconductors; D014025:Titanium / Q000737:chemistry
D007211:Indoles; D054833:Isoindoles; D008665:Metalloporphyrins; C009495:titanium dioxide; D014025:Titanium; C013647:phthalocyanine