Electron transport phenomenon simulation through the carborane nano-molecular wire
Yazarlar (4)
H. Aghaie Islamic Azad University, Science And Research Branch, İran
M. R. Gholami
Sharif University Of Technology, İran
Sharif University Of Technology, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. D. Ganji Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Physica E Low Dimensional Systems and Nanostructures | ||
| Dergi ISSN | 1386-9477 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2008 |
| Cilt / Sayı / Sayfa | 40 / 9 / 2965–2972 | DOI | 10.1016/j.physe.2008.02.014 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-44649193102&partnerID=MN8TOARS | ||
| Özet |
| The electron transport characteristics of a 1,10-dimethylene-1,10-dicarba-closo-decaborane (10-vertex carborane) single molecular conductor is investigated via the density functional-based non-equilibrium Green's function (DFT-NEGF) method. We consider three configurations for the molecular wire sandwiched between two Au(1 0 0) electrodes: the hollow site, top site and bridge site positions. Our results show that the energetically favorable hollow site configuration has a higher current intensity than the other configurations. The projection of the density of states (PDOS) and the transmission coefficients T(E) of the two-probe system at zero bias are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to the higher conductance for the hollow configuration. Furthermore, the transmission coefficients of the hollow system at various external voltage biases are also investigated and it shows that the broadening of the transmission coefficient spectrum with increasing of the external voltage bias indicates a strong coupling between the molecular orbitals in the carborane and the incident states from the electrodes, and thus the current increases with increases of the bias voltage. © 2008 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| Carboranes | DFT | Electron transport | Molecular electronics | Non-Equilibrium Green's function |
Science Direct
Electron transport phenomenon simulation through the carborane nano-molecular wire
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 15 |
| Scopus | 12 |