Theoretical modeling and simulation of electron-phonon scattering processes in molecular electronic devices / Alessio Gagliardi. 2007
Inhalt
- Contents
- Introduction
- 1 Molecular Electronics: a Brief Overview
- 1.1 Molecular electronics experimental techniques
- 1.1.1 Break junction experiments
- 1.1.2 Molecular monolayer devices
- 1.1.3 Nanopores
- 1.1.4 Electromigration experiments
- 1.1.5 Scanning tunelling microscope experiments
- 1.2 Inelastic electron tunelling spectroscopy
- 2 Modeling Molecular Electron Devices
- 2.1 The general problem of molecular conduction
- 2.2 The Hamiltonian of the system
- 2.3 From the Hamiltonian to the current: Meir-Wingreen equation
- 2.4 Lifetimes of interest
- 3 Non-Equilibrium Green's Functions
- 3.1 Three representations
- 3.2 S-Matrix
- 3.3 Equilibrium Green's functions
- 3.4 Wick's theorem
- 3.5 Feynman's diagrams
- 3.6 Dyson 's equation
- 3.7 Time-loop S-matrix: NEGF
- 4 Density Functional Based Tight-Binding
- 4.1 DFT and Kohn-Sham formulation
- 4.2 DFTB: method and approximations
- 4.2.1 Pseudo-atomic starting density
- 4.2.2 Tight-binding integrals and the two-centre approximation
- 4.2.3 Repulsive potential
- 4.2.4 Second-order correction
- 4.2.5 DFTB secular equation
- 4.3 Disadvantages of DFT in transport simulations
- 5 The Electron-Phonon Code
- 5.1 Approximations in the electron-phonon code
- 5.2 The scheme of the device and the open boundary conditions
- 5.3 The electron-phonon self-energies
- 5.4 Computation of the electron-phonon couplings
- 5.5 The flowchart of the code
- 6 Power Dissipation at Low Temperature in Molecular Electronic Devices
- 7 Simulation of IETS in Alkanethiols
- 7.1 IETS approximation
- 7.2 The choice of the binding site
- 7.3 Discussion of the IETS simulations
- 7.3.1 Nature of the orbitals controlling conduction and IETS
- 7.3.2 Nature of the vibrations that produce IETS
- 7.4 Conclusions
- 8 The Role of Symmetry and Channels in Conduction
- 8.1 The definition of the symmetry of conduction
- 8.2 The definition of channels in elastic transport
- 8.3 Conclusions
- 9 Propensity Rules in Inelastic Electron Tunneling Spectroscopy
- 9.1 Theoretical formalism
- 9.2 From Gamma-channels to A-channels
- 9.3 Propensity rules in IETS
- 9.4 Conclusions
- Conclusion
- A Atomic Units
- B Surface Green's Function: Decimation Technique
- Bibliography
- Own Publications
- Personal contributions
- Acknowledgments