Effects of dimerization and spin polarization on the conductance of a molecular wire

Sengupta, Sheelan; Lakshmi, S.; Pati, Swapan K.

doi:10.1088/0953-8984/18/40/005

Cited by 8 publications

(7 citation statements)

References 48 publications

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“…This is first envisioned by Aviram and Ratner in 1974 . Since their first theoretical proposal of using organic molecules as a molecular diode, many experiments and theoretical calculations have been conducted to design new molecules with the desired electrical properties. − …”

Section: Introductionmentioning

confidence: 99%

Effect of Applied Voltage on the Geometrical and Electronic Structures of Dipyrimidinyl−Diphenyl Diblock as a Molecular Diode: A DFT Study

2010

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The effect of an external electric field on the geometrical and electronic structures of the nonsymmetrical dipyrimidinyl−diphenyl (DPDPh) molecule has been investigated using B3LYP density functional theory (DFT) in the absence and presence of an electric field in an attempt to rationalize its rectifying behavior. A detailed comparison with the isoelectronic symmetrical tetraphenyl analogue was used to justify the rectification ability of DPDPh. The calculations showed that the insertion of nitrogen atoms in the conjugated backbone modifies the electronic structure of DPDPh compared to its parent hydrocarbon and then affects its electrical properties. Consequently, the HOMO level of DPDPh under positive voltage became closer to the Fermi level of the electrode than it does under negative bias giving rise to a rectifying character.

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Section: Introductionmentioning

confidence: 99%

Effect of Applied Voltage on the Geometrical and Electronic Structures of Dipyrimidinyl−Diphenyl Diblock as a Molecular Diode: A DFT Study

2010

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“…In most of the experiments, the nanoscale material is an organic molecule or a π-conjugated polymer. Many theories too have been developed from empirical to semi-empirical and ab initio level to describe the electrical response functions of the nanomaterials Pati 2004, 2005;Sengupta et al 2006;Dutta et al 2007;Dutta and Pati 2008a, b).…”

Section: Introductionmentioning

confidence: 99%

Comparative study of electron conduction in azulene and naphthalene

2008

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We have studied the feasibility of electron conduction in azulene molecule and compared with that in its isomer naphthalene. We have used non-equilibrium Green's function formalism to measure the current in our systems as a response of the external electric field. Parallely we have performed the Gaussian calculations with electric field in the same bias window to observe the impact of external bias on the wave functions of the systems. We have found that the conduction of azulene is higher than that of naphthalene inspite of its intrinsic donor-acceptor property, which leads a system to more insulating state. Due to stabilization through charge transfer the azulene system can be fabricated as a very effective molecular wire. Our calculations show the possibility of huge device application of azulene in nano-scale instruments.

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“…4) has a near linear dependence on δ. This indicates that the Landau-Zener formula which has the form V c (δ) ∝ [∆ charge (δ)] 2 , is not obeyed although previous studies on finite size systems indicated that tunneling occurs between the Landau quasi-degenerate valence and conduction levels [23,24,25], resulting in an exchange of their symmetries. This is because, at the large N limit, the gap at the critical bias goes to zero and the system goes to a completely conducting state.…”

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confidence: 99%

Effect of electric field on one-dimensional insulators: a density matrix renormalization group study

Dutta¹,

Lakshmi²,

Pati³

2007

J. Phys.: Condens. Matter

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We perform density matrix renormalization group (DMRG) calculations extensively on one dimensional Mott and Peierls chains with explicit inclusion of the static bias to study the insulator-metal transition in those systems. We find that the electric field induces a number of insulator-metal transitions for finite size systems and at the thermodynamic limit, the insulating system breaks down into a completely conducting state at a critical value of bias which depends strongly on the insulating parameters. Our results indicate that the breakdown, in both the Peierls and Mott insulators, at thermodynamic limit, does not follow the Landau-Zener mechanism. Calculations on various size systems indicate that an increase in the system size decreases the threshold bias as well as the charge gap at that bias, making the insulator-metal transition sharper in both cases.

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Effects of dimerization and spin polarization on the conductance of a molecular wire

Cited by 8 publications

References 48 publications

Effect of Applied Voltage on the Geometrical and Electronic Structures of Dipyrimidinyl−Diphenyl Diblock as a Molecular Diode: A DFT Study

Effect of Applied Voltage on the Geometrical and Electronic Structures of Dipyrimidinyl−Diphenyl Diblock as a Molecular Diode: A DFT Study

Comparative study of electron conduction in azulene and naphthalene

Effect of electric field on one-dimensional insulators: a density matrix renormalization group study

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