Theoretical design of coupled organic-inorganic systems

Phys Rev Lett. 2008 Sep 19;101(12):126805. doi: 10.1103/PhysRevLett.101.126805. Epub 2008 Sep 19.

Abstract

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.

MeSH terms

  • Indoles / chemistry*
  • Isoindoles
  • Metalloporphyrins / chemistry*
  • Models, Molecular
  • Molecular Conformation
  • Semiconductors*
  • Titanium / chemistry

Substances

  • Indoles
  • Isoindoles
  • Metalloporphyrins
  • titanium dioxide
  • Titanium
  • phthalocyanine