Tuning the work function of the silicene/4 × 4 Ag(111) surface

Taylor, P, Osborne, D, Abbas, S, Morishita, T and Spencer, M 2019, 'Tuning the work function of the silicene/4 × 4 Ag(111) surface', Physical Chemistry Chemical Physics, vol. 21, no. 13, pp. 7165-7173.


Document type: Journal Article
Collection: Journal Articles

Title Tuning the work function of the silicene/4 × 4 Ag(111) surface
Author(s) Taylor, P
Osborne, D
Abbas, S
Morishita, T
Spencer, M
Year 2019
Journal name Physical Chemistry Chemical Physics
Volume number 21
Issue number 13
Start page 7165
End page 7173
Total pages 9
Publisher Royal Society of Chemistry
Abstract Silicene, the silicon analog of graphene, is an atomically thin two-dimensional material with promising applications in gas sensing, storage and as components in modern electronic devices. Silicene epitaxially grown on the Ag(111) surface can expand the utility of the silver surface by enabling the tuning of its work function through the functionalisation of silicene. Here we examine the electronic and structural properties and the thermodynamic stability of functionalised silicene/4 × 4 Ag(111) using density functional theory calculations coupled with ab initio molecular dynamics (AIMD) simulations. We focus on 11 functional groups, namely phenyl, methyl, hydroxyl, cyano, methoxyl, amino and ethylmethylamine, in addition to 4 halogen atoms. These functional groups are shown to endow the Si/Ag(111) surface with a large variation in the work function. Our AIMD simulations confirm the thermodynamic stability of these 11 functionalised structures. This work shows the possibility of tuning the electronic structure of silicene by functionalisation, which could then be utilized in polymer solar cells and nanoelectronic circuit components.
Subject Physical Chemistry of Materials
DOI - identifier 10.1039/c9cp00424f
Copyright notice © 2019 the Owner Societies
ISSN 1463-9076
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