Abstract
A rapid method of conductance calculation using an iterative transfer matrix algorithm has been developed. Its use is demonstrated with a simple metal-molecule-metal system. By using a DFT Hamiltonian and charge self-consistency, we avoid any dependence on fitting. Here we solve a self-consistent potential, which obviates the need to parametrize the voltage. Moreover, in examining an experimental set-up developed at Arizona State University, the molecular conductance across a variety of gap lengths can be calculated and compared to experiment, and the implementation of a proposed nano-caliper device can be evaluated. Conduction across the molecule occurs in multiple channels; gold states couple with varying strengths to the HOMO of the molecule. We will report the effects of strain across the molecule, and of distortion of the molecule, on the conductive nature of the coupling.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 429-432 |
| Number of pages | 4 |
| Journal | Superlattices and Microstructures |
| Volume | 34 |
| Issue number | 3-6 |
| DOIs | |
| State | Published - Sep 2003 |
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Keywords
- Molecular electronics
- Transfer matrix method
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
Cite this
Self-consistent conductance calculations on molecular calipers using a transfer matrix method. / Speyer, G.; Akis, R.; Ferry, D. K.
In: Superlattices and Microstructures, Vol. 34, No. 3-6, 09.2003, p. 429-432.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Self-consistent conductance calculations on molecular calipers using a transfer matrix method
AU - Speyer, G.
AU - Akis, R.
AU - Ferry, D. K.
PY - 2003/9
Y1 - 2003/9
N2 - A rapid method of conductance calculation using an iterative transfer matrix algorithm has been developed. Its use is demonstrated with a simple metal-molecule-metal system. By using a DFT Hamiltonian and charge self-consistency, we avoid any dependence on fitting. Here we solve a self-consistent potential, which obviates the need to parametrize the voltage. Moreover, in examining an experimental set-up developed at Arizona State University, the molecular conductance across a variety of gap lengths can be calculated and compared to experiment, and the implementation of a proposed nano-caliper device can be evaluated. Conduction across the molecule occurs in multiple channels; gold states couple with varying strengths to the HOMO of the molecule. We will report the effects of strain across the molecule, and of distortion of the molecule, on the conductive nature of the coupling.
AB - A rapid method of conductance calculation using an iterative transfer matrix algorithm has been developed. Its use is demonstrated with a simple metal-molecule-metal system. By using a DFT Hamiltonian and charge self-consistency, we avoid any dependence on fitting. Here we solve a self-consistent potential, which obviates the need to parametrize the voltage. Moreover, in examining an experimental set-up developed at Arizona State University, the molecular conductance across a variety of gap lengths can be calculated and compared to experiment, and the implementation of a proposed nano-caliper device can be evaluated. Conduction across the molecule occurs in multiple channels; gold states couple with varying strengths to the HOMO of the molecule. We will report the effects of strain across the molecule, and of distortion of the molecule, on the conductive nature of the coupling.
KW - Molecular electronics
KW - Transfer matrix method
UR - http://www.scopus.com/inward/record.url?scp=3242659885&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=3242659885&partnerID=8YFLogxK
U2 - 10.1016/j.spmi.2004.03.063
DO - 10.1016/j.spmi.2004.03.063
M3 - Article
AN - SCOPUS:3242659885
VL - 34
SP - 429
EP - 432
JO - Superlattices and Microstructures
JF - Superlattices and Microstructures
SN - 0749-6036
IS - 3-6
ER -