Ab initio modeling of quantum transport properties of molecular electronic devices

By Jeremy Taylor, Hong Guo, Jian Wang. 2001

2,529 citations recorded by the source corpus.

We report on a self-consistent ab initio technique for modeling quantum transport properties of atomic and molecular scale nanoelectronic devices under external bias potentials. The technique is based on density functional theory using norm conserving nonlocal pseudopotentials to define the atomic core and nonequilibrium Green's functions (NEGF's) to calculate the charge distribution. The modeling of an open device system is reduced to a calculation defined on a finite region of space using a screening approximation. The interaction between the device scattering region and the electrodes is accounted for by self-energies within the NEGF formalism. Our technique overcomes several difficulties of doing first principles modeling of open molecular quantum coherent conductors. We apply this technique to investigate single wall carbon nanotubes in contact with an Al metallic electrode. We have studied the current-voltage characteristics of the nanotube-metal interface from first principles. Our results suggest that there are two transmission eigenvectors contributing to the ballistic conductance of the interface, with a total conductance $G\ensuremath{\approx}{G}_{0}$ where ${G}_{0}{=2e}^{2}/h$ is the conductance quanta. This is about half of the expected value for infinite perfect metallic nanotubes.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/78aab218386906816d243e9fd01428917848e9e9

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

In Electrical and Electronic Engineering

In Materials Chemistry

Citations in the corpus

Towards molecular spintronics (2005, methodology): “Although the method is similar to other state-of-the-art DFT-based quantum transport algorithm”
DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor (2018, methodology): “pment of ultrahigh sensitive gas sensors. 2. Computation details The results presented in this study are obtained using first-principle DFT calculations implemented in Atomistix ToolKit (ATK) package [54, 55, 56]. The Generalized Gradient Approximation of Perdew-Burke-Ernzerhof (GGA-PBE) exchange-co”