Theoretical characterization of titanyl phthalocyanine as a p-type organic semiconductor: short intermolecular pi-pi interactions yield large electronic couplings and hole transport bandwidths

The Journal of Chemical Physics
Joseph E Norton, Jean-Luc Brédas

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.

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Citations

Jan 20, 2016·Journal of Chemical Theory and Computation·Riccardo VolpiMathieu Linares
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Software Mentioned

GAUSSIAN
CRYSTAL06
ADF
VASP

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