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

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

2003-11-24

arxiv.org/abs/cond-mat/0311545v2

Phys. Rev. B 70, 085410 (2004)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

11 pages, 10 figures

Scientific paper

10.1103/PhysRevB.70.085410

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.

Affiliated with

Also associated with

No associations

Rating

Electron Transport Through Molecules: Self-consistent and Non-self-consistent Approaches does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Electron Transport Through Molecules: Self-consistent and Non-self-consistent Approaches, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electron Transport Through Molecules: Self-consistent and Non-self-consistent Approaches will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-19827