Abstract
In this paper results from ab initio simulations of the electronic structure properties of a class of halogenated phenylene ethynylene oligomers (OPE) are presented. These molecular species are investigated because of their suitable properties for application as single-molecule switches in the future emerging molecular electronic devices. Combined Hartree-Fock and Density Functional Theory approach is applied to investigate the biasing field effects on the relevant electronic properties, such as potential energy of the ground states, potential barrier height, localization of frontier molecular orbitals and the HOMO-LUMO gap. Special attention is also paid on the effects of substitution of the hydrogen atoms in the central phenylene ring of basic OPE molecule with halogen atoms. The analyses of the obtained results undoubtedly show that the biasing field has a strong impact on the potential barrier height, transition probabilities and band gap. Halogenation of the central phenylene ring does not have such a strong influence on the aforementioned properties, but it could be a useful way for fine tuning of some of the properties, especially the potential barrier height, enabling control of the torsional stochastic switching, inherent for the studied species.
Highlights
As the limit of miniaturization and operability capacities of semiconducting electronic devices have been reached, the tendency toward eversmaller size, results in extensive studies of a singlemolecule electronic properties
Quantum mechanical effects must be taken into account in the electronic structure treatment on a molecular scale, and the investigations of the quantum mechanical properties relevant to electron transport in single molecules and stability of molecular devices, such as localization of frontier molecular orbitals, potential energy surface, tunneling probabilities, etc. are of fundamental importance
We investigate the electric field effects on the potential barrier heights, delocalization of frontier molecular orbitals and the Highest Occupied Molecular Orbital (HOMO)-Lowest Unoccupied Molecular Orbital (LUMO) gap for the halogenated OPE oligomers, where hydrogen atoms in the central phenylene ring are substituted by halogen ones (F, Cl, Br, I)
Summary
BIASING FIELD EFFECTS ON ELECTRONIC PROPERTIES IN HALOGENATED PHENYLENE ETHYNYLENE OLIGOMERS. In this paper results from ab initio simulations of the electronic structure properties of a class of halogenated phenylene ethynylene oligomers (OPE) are presented. These molecular species are investigated because of their suitable properties for application as single-molecule switches in the future emerging molecular electronic devices. Halogenation of the central phenylene ring does not have such a strong influence on the aforementioned properties, but it could be a useful way for fine tuning of some of the properties, especially the potential barrier height, enabling control of the torsional stochastic switching, inherent for the studied species
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