Theoretical investigation of three-dimensional phthalocyanine structures: comparison of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) with metal-free β-phthalocyanine

E. Ortí; J. L. Brédas

doi:10.1016/0379-6779(89)90854-0

Theoretical investigation of three-dimensional phthalocyanine structures: comparison of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) with metal-free β-phthalocyanine

E. Ortí^*, J. L. Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

We present a non-empirical valence-effective Hamiltonian (VEH) investigation of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) (PcCoCN) crystal. These crystals have been recently reported to possess a high intrinsic electrical conductivity of the order of 57 S/cm. For the sake of comparison, we also perform band structure calculations on metal-free phthalocyanine (β-PcH₂) crystals which are insulating. The valence and conduction bands obtained along the directions which involve the major π-interactions are calculated to be very narrow both in the PcCoCN model system and in β-PcH₂. Only the valence band along the stacking axis in β-PcH₂ is calculated to be larger than 0.3 eV. Our theoretical results do not support the claim for high intrinsic conductivity in PcCoCN crystals.

Original language	English (US)
Pages (from-to)	27-35
Number of pages	9
Journal	Synthetic Metals
Volume	33
Issue number	1
DOIs	https://doi.org/10.1016/0379-6779(89)90854-0
State	Published - Nov 7 1989
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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title = "Theoretical investigation of three-dimensional phthalocyanine structures: comparison of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) with metal-free β-phthalocyanine",

abstract = "We present a non-empirical valence-effective Hamiltonian (VEH) investigation of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) (PcCoCN) crystal. These crystals have been recently reported to possess a high intrinsic electrical conductivity of the order of 57 S/cm. For the sake of comparison, we also perform band structure calculations on metal-free phthalocyanine (β-PcH2) crystals which are insulating. The valence and conduction bands obtained along the directions which involve the major π-interactions are calculated to be very narrow both in the PcCoCN model system and in β-PcH2. Only the valence band along the stacking axis in β-PcH2 is calculated to be larger than 0.3 eV. Our theoretical results do not support the claim for high intrinsic conductivity in PcCoCN crystals.",

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AU - Ortí, E.

AU - Brédas, J. L.

PY - 1989/11/7

Y1 - 1989/11/7

N2 - We present a non-empirical valence-effective Hamiltonian (VEH) investigation of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) (PcCoCN) crystal. These crystals have been recently reported to possess a high intrinsic electrical conductivity of the order of 57 S/cm. For the sake of comparison, we also perform band structure calculations on metal-free phthalocyanine (β-PcH2) crystals which are insulating. The valence and conduction bands obtained along the directions which involve the major π-interactions are calculated to be very narrow both in the PcCoCN model system and in β-PcH2. Only the valence band along the stacking axis in β-PcH2 is calculated to be larger than 0.3 eV. Our theoretical results do not support the claim for high intrinsic conductivity in PcCoCN crystals.

AB - We present a non-empirical valence-effective Hamiltonian (VEH) investigation of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) (PcCoCN) crystal. These crystals have been recently reported to possess a high intrinsic electrical conductivity of the order of 57 S/cm. For the sake of comparison, we also perform band structure calculations on metal-free phthalocyanine (β-PcH2) crystals which are insulating. The valence and conduction bands obtained along the directions which involve the major π-interactions are calculated to be very narrow both in the PcCoCN model system and in β-PcH2. Only the valence band along the stacking axis in β-PcH2 is calculated to be larger than 0.3 eV. Our theoretical results do not support the claim for high intrinsic conductivity in PcCoCN crystals.

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Theoretical investigation of three-dimensional phthalocyanine structures: comparison of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) with metal-free β-phthalocyanine

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