Abstract
Determination of the conductance through a metal-molecule-metal structure presents a difficult computational problem. One normally divides the problem into two parts: computation of the band structure and then computation of the transport through the device. The choice of a basis set for the band structure calculation presents an interesting challenge, in that the results can significantly affect the resulting energy structure throughout the device. An important consequence of the band structure calculation is the surface dipole, which generates the work function, and is therefore an important aspect of the surface barrier between the "contact" and the molecule. If this is not determined accurately, which is quite often the case, one cannot expect to achieve good results for the transport calculation. Nevertheless, we can use the results to compare differences between different molecules without having good quantitative results for the conductance, and this is demonstrated here.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1987-1991 |
| Number of pages | 5 |
| Journal | Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures |
| Volume | 24 |
| Issue number | 4 |
| DOIs | |
| State | Published - Jul 2006 |
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ASJC Scopus subject areas
- Electrical and Electronic Engineering
- Surfaces and Interfaces
- Physics and Astronomy (miscellaneous)
Cite this
Complexities in modeling the metal to molecule interface. / Speyer, G.; Akis, R.; Ferry, D. K.
In: Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures, Vol. 24, No. 4, 07.2006, p. 1987-1991.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Complexities in modeling the metal to molecule interface
AU - Speyer, G.
AU - Akis, R.
AU - Ferry, D. K.
PY - 2006/7
Y1 - 2006/7
N2 - Determination of the conductance through a metal-molecule-metal structure presents a difficult computational problem. One normally divides the problem into two parts: computation of the band structure and then computation of the transport through the device. The choice of a basis set for the band structure calculation presents an interesting challenge, in that the results can significantly affect the resulting energy structure throughout the device. An important consequence of the band structure calculation is the surface dipole, which generates the work function, and is therefore an important aspect of the surface barrier between the "contact" and the molecule. If this is not determined accurately, which is quite often the case, one cannot expect to achieve good results for the transport calculation. Nevertheless, we can use the results to compare differences between different molecules without having good quantitative results for the conductance, and this is demonstrated here.
AB - Determination of the conductance through a metal-molecule-metal structure presents a difficult computational problem. One normally divides the problem into two parts: computation of the band structure and then computation of the transport through the device. The choice of a basis set for the band structure calculation presents an interesting challenge, in that the results can significantly affect the resulting energy structure throughout the device. An important consequence of the band structure calculation is the surface dipole, which generates the work function, and is therefore an important aspect of the surface barrier between the "contact" and the molecule. If this is not determined accurately, which is quite often the case, one cannot expect to achieve good results for the transport calculation. Nevertheless, we can use the results to compare differences between different molecules without having good quantitative results for the conductance, and this is demonstrated here.
UR - http://www.scopus.com/inward/record.url?scp=33746506147&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33746506147&partnerID=8YFLogxK
U2 - 10.1116/1.2218862
DO - 10.1116/1.2218862
M3 - Article
AN - SCOPUS:33746506147
VL - 24
SP - 1987
EP - 1991
JO - Journal of Vacuum Science & Technology B: Microelectronics Processing and Phenomena
JF - Journal of Vacuum Science & Technology B: Microelectronics Processing and Phenomena
SN - 1071-1023
IS - 4
ER -