Morari, C*; Buimaga-Iarinca, L*; Rungger, I; Sanvito, S*; Melinte, S*; Rignanese, G M* (2016) Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations. Sci. Rep., 6. p. 31856.

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Abstract

Using first-principles calculations, we study the electronic and transport properties of rutheniumterpyridine molecules sandwiched between two Au(111) electrodes. We analyse both single and packed molecular devices, more amenable to scaling and realistic integration approaches. The devices display all together robust negative differential resistance features at low bias voltages. Remarkably, the electrical control of the spin transport in the studied systems implies a subtle distribution of the magnetisation density within the biased devices and highlights the key role of the Au(111) electrical contacts.

Item Type:	Article
Keywords:	organic-inorganic charge transfer process, molecules on surfaces, molecular electronics, density functional theory, electron transport
Subjects:	Advanced Materials Advanced Materials > Materials Modelling
Identification number/DOI:	10.1038/srep31856
Last Modified:	02 Feb 2018 13:13
URI:	http://eprintspublications.npl.co.uk/id/eprint/7193

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