First Principle Simulations of Current Flow in Inorganic Molecules: Polyoxometalates (POMs)

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)

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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, Dr 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
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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
190217Molecular-Metal-Oxide-nanoelectronicS (M-MOS): Achieving the Molecular LimitLeroy CroninEngineering and Physical Sciences Research Council (EPSRC)EP/H024107/1Chemistry