Electron Transport Through Molecules: Self-consistent and Non-self-consistent Approaches

Abstract

A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the framework of the nonequilibrium Green function approach. To avoid the substantial computational cost in finding the I-V characteristic of large systems, we also develop an approximate but much more efficient non-self-consistent method. Here the change in effective potential in the device region caused by a bias is approximated by the main features of the voltage drop. As applications, the I-V curves of a carbon chain and an aluminum chain sandwiched between two aluminum electrodes are calculated -- two systems in which the voltage drops very differently. By comparing to the self-consistent results, we show that this non-self-consistent approach works well and can give quantitatively good results.

11 pages, 10 figures

References in corpus (12)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Density functional method for nonequilibrium electron transport
• Electron transmission through molecules and molecular interfaces
• First-Principles Based Matrix-Green's Function Approach to Molecular Electronic Devices: General Formalism
• Probability of anomalously large Bit-Error-Rate in long haul optical transmission
• Microscopic study of electrical transport through individual molecules with metallic contacts: I. "Band" lineup, voltage drop and high-field transport
• Electrical transport through single-molecule junctions: from molecular orbitals to conduction channels
• Conductance switching in a molecular device: the role of sidegroups and intermolecular interactio
• Microscopic study of electrical transport through individual molecules with metallic contacts: II. Effect of the interface structure
• Theory of electrical rectification in a molecular monolayer
• I-V characteristics and differential conductance fluctuations of Au nanowires

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