Mathew, P. T., Fang, F., Vila-Nadal, L. , Cronin, L. and Georgiev, V. (2019) First Principle Simulations of Current Flow in Inorganic Molecules: Polyoxometalates (POMs). In: 2019 Joint International EUROSOI Workshop and International Conference on Ultimate Integration on Silicon (EUROSOI-ULIS), Grenoble, France, 01-03 Apr 2019, ISBN 9781728116587 (doi: 10.1109/EUROSOI-ULIS45800.2019.9041869)
|
Text
213108.pdf - Accepted Version 2MB |
Abstract
In this work we present a simulation study of current flow in inorganic molecular metal oxide clusters known as polyoxometalates (POMs). The simulations are carried out by using combination of the density functional theory (DFT) and non-equilibrium Green's function (NEGF) methods. To investigate the current flow in POMs, we investigate two possible ways to place the POM cluster between two gold (Au) electrodes - vertical and horizontal. Our results show that the position of the POM molecule and the contact between the molecule and the Au electrodes determines the current flow. Overall, the vertical configuration of the molecule between the two Au electrodes shows better current flow in comparison to the horizontal configuration. In this work we also establish a link between the underlying electronic structure and transmission spectra and conductance.
| Item Type: | Conference Proceedings |
|---|---|
| Additional Information: | The work of Paven Thomas Mathew and Fengzhou Fang was supported in part by the Science Foundation Ireland (SFI) under Grant 15/RP/B3208 and in part by the National Natural Science Foundation of China under Grants 51320105009 and 61635008. |
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Vila-Nadal, Dr Laia and Mathew, Paven Thomas and Georgiev, Professor Vihar and Cronin, Professor Lee |
| Authors: | Mathew, P. T., Fang, F., Vila-Nadal, L., Cronin, L., and Georgiev, V. |
| College/School: | College of Science and Engineering > School of Chemistry College of Science and Engineering > School of Engineering > Electronics and Nanoscale Engineering |
| ISSN: | 2472-9132 |
| ISBN: | 9781728116587 |
| Published Online: | 19 March 2020 |
| Copyright Holders: | Copyright © 2019 IEEE |
| First Published: | First published in 2019 Joint International EUROSOI Workshop and International Conference on Ultimate Integration on Silicon (EUROSOI-ULIS) |
| Publisher Policy: | Reproduced in accordance with the publisher copyright policy |
| Related URLs: |
University Staff: Request a correction | Enlighten Editors: Update this record
Funder and Project Information
Funder and Project Information