First-principles methodology for quantum transport in multiterminal junctions
- 23 October 2009
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 131 (16), 164105
- https://doi.org/10.1063/1.3247880
Abstract
We present a generalized approach for computing electron conductance and I - V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N) method for electronic-structure calculations. The nonequilibrium Green function for the nonequilibrium electron density of the multiterminal junction is computed self-consistently by solving Poisson equation after applying a realistic bias. We illustrate the suitability of the method on two examples of four-terminal systems, a radialene molecule connected to carbon chains and two crossed-carbon chains brought together closer and closer. We describe charge density, potential profile, and transmission of electrons between any two terminals. Finally, we discuss the applicability of this technique to study complex electronic devices.Other Versions
This publication has 30 references indexed in Scilit:
- Voltage profile and four-terminal resistance of an interacting quantum wirePhysical Review B, 2008
- Density functional calculations of nanoscale conductanceJournal of Physics: Condensed Matter, 2008
- -matrix theory for magnetotransport properties in semiconductor devicesPhysical Review B, 2006
- Nonequilibrium Quantum Transport Properties of Organic Molecules on SiliconPhysical Review Letters, 2005
- Photon-assisted electron-hole shot noise in multiterminal conductorsPhysical Review B, 2005
- Conductance calculations with a wavelet basis setPhysical Review B, 2003
- Density-functional method for nonequilibrium electron transportPhysical Review B, 2002
- Towards grid-baseddensity-functional theory methods: Optimized nonorthogonal orbitals and multigrid accelerationPhysical Review B, 2000
- Classical and quantum ballistic-transport anomalies in microjunctionsPhysical Review B, 1991
- Four-Terminal Phase-Coherent ConductancePhysical Review Letters, 1986