First-principles methodology for quantum transport in multiterminal junctions

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.

Will be coming out in JCP soon

References in corpus (7)

• Density functional method for nonequilibrium electron transport
• Time-dependent quantum transport: A practical scheme using density functional theory
• Density functional calculations of nanoscale conductance
• Efficient atomic self-interaction correction scheme for non-equilibrium quantum transport
• Photon-assisted electron-hole shot noise in multi-terminal conductors
• Voltage profile and four terminal resistance of an interacting quantum wire
• Bias-voltage dependence of the magneto-resistance in ballistic vacuum tunneling: Theory and application to planar Co(0001) junctions

Cited by in corpus (12)

• Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
• Graphene nanoribbons for quantum electronics
• First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
• DNA nucleotide-specific modulation of μA transverse edge currents through a metallic graphene nanoribbon with a nanopore
• Multiterminal single-molecule--graphene-nanoribbon thermoelectric devices with gate-voltage tunable figure of merit ZT
• Quantum-interference-controlled three-terminal molecular transistors based on a single ring-shaped-molecule connected to graphene nanoribbon electrodes
• A tunable electronic beam splitter realized with crossed graphene nanoribbons
• All-graphene edge contacts: Electrical resistance of graphene T-junctions
• Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
• Stroboscopic wave packet description of time-dependent currents through ring-shaped nanostructures
• Surface states and related quantum interference in \textit{ab initio} electron transport
• Thermoelectric efficiency in multiterminal quantum thermal machines from steady-state density functional theory