Dissertation > Excellent graduate degree dissertation topics show

Theoretical Studies on I-V Properties of Organic Molecular Junctions

Author: ZhaoBaoYi
Tutor: AnZhong
School: Hebei Normal
Course: Condensed Matter Physics
Keywords: molecular electronics Non-equilibrium Green’s function density functional theory Au-N based molecular contact
CLC: O561
Type: Master's thesis
Year: 2009
Downloads: 27
Quote: 0
Read: Download Dissertation

Abstract


Great development of the study on molecular electronics and molecular devices has taken place in theoretical regions as well as in experimental regions in recent years. Comparing to the traditional solid electronics, organic electronics has many advantages than traditional materials, for example, low cost, large-area fabrication and et al. Therefore molecular devices have began to play an important role in switches rectifiers, photovoltaic devices and so forth.Organic materials are of various kinds, as well as functional variety. It has also proved that some organic material such as benzene and polythiophene may conduct current as molecular wires. They possess the similar properties to the traditional devices such as NDR. However, majority of organic compounds have little electronic current. For this reason, the search for molecular devices which can easily transport electrons is of paramount importance in this field. In this thesis we mainly study the I-V properties of organic molecular junctions which are consist of 4,4BPD and the series of molecular wires which have different numbers of benzene between the two molecular (pyridine) by using smeagol. This program package is based on the density functional theory and nonequilibrium green’s function approach. The leads are the faces of Au (100). The results show that this has a superior electrical property and can be easily controlled on experiments when contacting the new ideal configuration. The LUMO contributes to transport current and has the similar I-V properties. The number of benzene has little influence on the I-V properties. Besides, with the increasing of the chain’s length, the current becomes less.Besides we have studied the molecular junctions made of oligothiophene with the number is one, three and five. We find that HOMO contributes to the transport, and with the chain’s length increasing the current becomes less. We have found the negative differential resistance (NDR) effect.

Related Dissertations

  1. Quinoline ring substituted camptothecin QSAR Studies,R914
  2. WC / graphene composite electronic structure and electron transport properties,O613.71
  3. Density Functional Theory Calculation on Principle Vitamin Eliminating Free Radicals,TS201
  4. A Density Functional Theory Study for Wn C0,± （n=1-6） Clusters,O641.1
  5. A Study for Structure and Properties of OsnN0, ± （n=1-6） Clusters,O641.1
  6. Influence of Doping Effect on Zinc Oxide by First Principles Studies,O614.241
  7. First-principles Study on Magnetic and Optical Properties of Rutile TiO2,O614.411
  8. Boron Clusters and lithium, boron-doped aluminum atom clusters Density Functional Theory Study,O469
  9. Density Functional Theory Studies on the Structures and Electronic Properties of Mo and Mo2N Clusters,O561
  10. The Theoretical Prediction of Isomers and Infrared Spectrum of Interstellar Molecule SiC4H,O561.3
  11. Density Functional Theory for the Associating Fluid of A_a Type,O414.1
  12. Density Functional Theory Study for the Charged Hard Sphere Fluids,O414.1
  13. Magnetic and Electronic Properties of X/Graphene(X=H,Fe,Co) Systems,TB383.1
  14. The Study of Heterocyclic Series of Energetic Materials Structure and Properties,TB34
  15. Theoretical Calculation and Analysis of Electronic Structure of Single-Walled Carbon Nanotube,TB383.1
  16. Calculation of Thick Oil of Petroleum Reduction,TE624
  17. A Study of High-Pressure Behavior of β-HMX,TQ560.1
  18. The Crystal Structure and Characteristics of the Metal Complexes with Phenanthroline or Its Derivatives,O621.13
  19. Theoretical Study of Porphyrins as Sensitizers for Dye-sensitized Solar Cells,TM911.4
  20. Density Functional Theoretical Research on Adsorption of Heavy Metal Cadmium and Zine Ions and PFOS and PFOA on Rutile(110),O647.31

CLC: > Mathematical sciences and chemical > Physics > Molecular physics, atomic physics > Molecular Physics
© 2012 www.DissertationTopic.Net  Mobile