Semi-Empirical Model for Nano-Scale Device Simulations
arXiv:1004.2812 · doi:10.1103/PhysRevB.82.075420
Abstract
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended Hückel method with a self-consistent Hartree potential. This potential models the effect of an external bias and corresponding charge re-arrangements in the device. It is also possible to include the effect of external gate potentials and continuum dielectric regions in the device. The model is used to study the electron transport through an organic molecule between gold surfaces, and it is demonstrated that the results are in closer agreement with experiments than ab initio approaches provide. In another example, we study the transition from tunneling to thermionic emission in a transistor structure based on graphene nanoribbons.
8 pages, 8 figures. Submitted to PRB
References in corpus (6)
- Density functional method for nonequilibrium electron transport
- First-Principles Based Matrix-Green's Function Approach to Molecular Electronic Devices: General Formalism
- Extended Huckel theory for bandstructure, chemistry and transport. I. Carbon Nanotubes
- Efficient wave function matching approach for quantum transport calculations
- Extended Huckel theory for bandstructure, chemistry, and transport. II. Silicon
- Interference and k-point sampling in the supercell approach to phase-coherent transport
Cited by in corpus (14)
- QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
- Tunable Band Gap and Doping Type in Silicene by Surface Adsorption: towards Tunneling Transistors
- Mechanical Tuning of Conductance and Thermopower in Helicene Molecular Junctions
- Atomic-scale model for the contact resistance of the nickel-graphene interface
- Electron-phonon scattering from Green's function transport combined with Molecular Dynamics: Applications to mobility predictions
- Scalable Atomistic Simulations of Quantum Electron Transport using Empirical Pseudopotentials
- First-principles vs. semi-empirical modeling of global and local electronic transport properties of graphene nanopore-based sensors for DNA sequencing
- Field effect in stacked van der Waals heterostructures: Stacking sequence matters
- Negative differential conductance in molecular junctions: an overview of experiment and theory
- Nitrogen in Silicon for Room Temperature Single Electron Tunneling Devices
- Impact of Electrostatic Doping Level on the Dissipative Transport in Graphene Nanoribbons Tunnel Field-Effect Transistors
- A Three-Tiered Hierarchical Computational Framework Bridging Molecular Systems and Junction-Level Charge Transport
- Effect of Hexagonal Boron Nitride on Energy Band Gap of Graphene Antidot Structures
- MoS2 Nanoribbons Thermoelectric Generators