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Theoretical Characterization of Titanyl Phthalocyanine as a P-Type Organic Semiconductor: Short Intermolecular Pi-Pi Interactions Yield Large Electronic Couplings and Hole Transport Bandwidths

Theoretical Characterization of Titanyl Phthalocyanine as a P-Type Organic Semiconductor: Short Intermolecular Pi-Pi Interactions Yield Large Electronic Couplings and Hole Transport Bandwidths

Joseph E Norton, Jean-Luc Brédas

J Chem Phys. 2008 Jan 21;128(3):034701.

PMID: 18205512

Abstract:

The charge-transport properties of the triclinic phase II crystal of titanyl phthalocyanine (alpha-TiOPc) are explored within both a hopping and bandlike regime. Electronic coupling elements in convex- and concave-type dimers are calculated using density functional theory, and the relationship between molecular structure and crystal packing structure in model dimer configurations is considered. Hole transport bandwidths derived from crystal structure dimers are compared to those obtained from electronic band structure calculations; very good agreement between the two approaches is found. The calculations predict large hole bandwidths, on the order of 0.4 eV, and correspondingly very low hole reorganization energies.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
LS77284	Titanyl phthalocyanine, type I			Price

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