Abstract
Diarylethenes are a class of photochromic molecules whose conductance switches with their photoisomerization. We have investigated the conductance of diarylethenes using non-equilibrium Green's function method combined with Hückel method (NEGF-HMO) and density functional theory (NEGF-DFT). In this study we have found that the qualitative predictions based on frontier orbital analysis are consistent with the DFT calculations and can be used for prediction of the electron transport properties of molecular devices.
| Original language | English |
|---|---|
| Pages (from-to) | 444-447 |
| Number of pages | 4 |
| Journal | Thin Solid Films |
| Volume | 518 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - Nov 30 2009 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Metals and Alloys
- Materials Chemistry
Cite this
Orbital view concept applied on photoswitching systems. / Tsuji, Yuta; Staykov, Aleksandar; Yoshizawa, Kazunari.
In: Thin Solid Films, Vol. 518, No. 2, 30.11.2009, p. 444-447.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Orbital view concept applied on photoswitching systems
AU - Tsuji, Yuta
AU - Staykov, Aleksandar
AU - Yoshizawa, Kazunari
PY - 2009/11/30
Y1 - 2009/11/30
N2 - Diarylethenes are a class of photochromic molecules whose conductance switches with their photoisomerization. We have investigated the conductance of diarylethenes using non-equilibrium Green's function method combined with Hückel method (NEGF-HMO) and density functional theory (NEGF-DFT). In this study we have found that the qualitative predictions based on frontier orbital analysis are consistent with the DFT calculations and can be used for prediction of the electron transport properties of molecular devices.
AB - Diarylethenes are a class of photochromic molecules whose conductance switches with their photoisomerization. We have investigated the conductance of diarylethenes using non-equilibrium Green's function method combined with Hückel method (NEGF-HMO) and density functional theory (NEGF-DFT). In this study we have found that the qualitative predictions based on frontier orbital analysis are consistent with the DFT calculations and can be used for prediction of the electron transport properties of molecular devices.
UR - http://www.scopus.com/inward/record.url?scp=70349857696&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=70349857696&partnerID=8YFLogxK
U2 - 10.1016/j.tsf.2009.07.037
DO - 10.1016/j.tsf.2009.07.037
M3 - Article
AN - SCOPUS:70349857696
VL - 518
SP - 444
EP - 447
JO - Thin Solid Films
JF - Thin Solid Films
SN - 0040-6090
IS - 2
ER -