Charge transport in stacking metal and metal-free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutions

Journal of Computational Chemistry
Shuang Chen, Jing Ma

Abstract

The charge-transport properties of the one-dimensional stacking metal phthalocyanine iodides (M(Pc)I, M = Fe, Co, Ni, Cu) and metal-free phthalocyanine iodide (H2(Pc)I) have been theoretically investigated. On the basis of the tight-binding approximation and two-state theory, both the site-energy corrected energy splitting in dimer and Fock-matrix-based methods are used to calculate the transfer integral. The intermolecular motions, including interplanar translation, rotation, slip, and tilt, exert remarkable impacts on the transfer integral. The order/disorder of the dopant stack and the long-range electrostatic interactions are also demonstrated to be crucial factors for modulation of charge-transport properties. The transfer integral undergoes slight changes under an applied electric field along the stacking direction in the range of 10(6)-10(7) V cm(-1). The change of central metals in MPc has little effect on the transfer integrals, but significantly affects the reorganization energies. The extension of the pi-conjugation in macrocyclic ligand brings about considerable influence on the transfer integrals. Peripheral substitutions by animo, hydroxyl, and methyl lead to deviations from planarity of macromolecular rings, and ...Continue Reading

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Citations

Sep 22, 2011·The Journal of Chemical Physics·Hua GengJean-Luc Brédas
Apr 5, 2014·Journal of Molecular Modeling·Ulises Jiménez CastilloSerguei Fomine
Oct 28, 2010·Journal of Molecular Modeling·Mikołaj M MikołajczykWojciech Bartkowiak
Oct 7, 2011·Physical Chemistry Chemical Physics : PCCP·Xian-Kai ChenJian-Xun Fan
Nov 7, 2019·The Journal of Physical Chemistry. B·Aleksey E Kuznetsov

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