2008
DOI: 10.1063/1.3020353
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A single molecule rectifier with strong push-pull coupling

Abstract: We theoretically investigate the electronic charge transport in a molecular system composed of a donor group (dinitrobenzene) coupled to an acceptor group (dihydrophenazine) via a polyenic chain (unsaturated carbon bridge). Ab initio calculations based on the Hartree-Fock approximations are performed to investigate the distribution of electron states over the molecule in the presence of an external electric field. For small bridge lengths (n=0-3) we find a homogeneous distribution of the frontier molecular orb… Show more

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Cited by 18 publications
(13 citation statements)
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“…For some materials, such as polycyclic aromatic hydrocarbons, the molecules are small enough that a carrier's wavefunction has non-negligible probability density across the entirety of the molecule [88]. In larger, or more complex semiconductors, a single molecule may well have several strongly localized frontier molecular orbitals [89]. In the example case of P3HT, electronic structure calculations have predicted that each chromophore corresponds to a region spanning approximately 7 monomers along the chain backbone [90,91].…”
Section: Charge Mobilitymentioning
confidence: 99%
“…For some materials, such as polycyclic aromatic hydrocarbons, the molecules are small enough that a carrier's wavefunction has non-negligible probability density across the entirety of the molecule [88]. In larger, or more complex semiconductors, a single molecule may well have several strongly localized frontier molecular orbitals [89]. In the example case of P3HT, electronic structure calculations have predicted that each chromophore corresponds to a region spanning approximately 7 monomers along the chain backbone [90,91].…”
Section: Charge Mobilitymentioning
confidence: 99%
“…To calculate the charge distribution we have taken into account all molecular orbitals for a realistic description so that every point in the I-V curve is an independent optimization of the HF calculation, as in previous works. 31,32 The dipole moment p is calculated as a continuous distribution in the r function and averaged over the wave functions of the quantummechanical dipole operator, p = ͚ i r i + ͚ A Z A R A , where Z A and R A are the charge of the nuclear core and the distance between the origin and nucleus A, respectively. In order to investigate the effects of geometry and chirality on the electronic transport of single molecules, it is desirable to electronically decouple the molecule from the contacts.…”
mentioning
confidence: 99%
“…Extensive research has been carried out in this direction for various molecules and clusters. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] Among different functionalities, electric rectification is a basic function that nanodevices must perform. 1 In modern microelectronics, this is achieved with semiconductor p-n junction or Schottky junction.…”
Section: Introductionmentioning
confidence: 99%