Vasylenko, Andrij, Marks, Samuel R., Wynn, Jamie M., Medeiros, Paulo V. C., Ramasse, Quentin M., Morris, Andrew J., Sloan, Jeremy and Quigley, David (2018) Data for Electronic structure control of sub-nanometer 1D SnTe via nanostructuring within single-walled carbon nanotubes. [Dataset]

Archive (ZIP) (Data underpinning Fig 1.convex, Fig 3, Fig 5 and Fig 6 in related publication) 100297.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (152Mb)

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Abstract

Nanostructuring, e.g. reduction of dimensionality in materials offers a viable route towards regulation of materials electronic and hence functional properties. Here, we present the extreme case of nanostructuring, exploiting capillarity of single-walled carbon nanotubes (SWCNTs) for synthesis of the smallest possible SnTe nanowires with cross sections as small as a single atom column. We demonstrate that by choosing the appropriate diameter of a template SWCNT, we can manipulate the structure of the quasi-one-dimensional (1D) SnTe and to design electronic behaviour. From first principles, we predict structural reformations SnTe undergoes in varying encapsulation and confront the prediction with TEM imagery. To further illustrate the control of physical properties by nanostructuring we study the evolution of transport properties in a homologous series of models of synthesised and isolated SnTe nanowires varying only by morphology and atomic layer thickness. This extreme scaling is predicted to significantly enhance thermoelectric performance of SnTe, offering a prospect for further experimental studies and future applications.

Item Type:	Dataset
Subjects:	Q Science > QC Physics T Technology > TA Engineering (General). Civil engineering (General)
Divisions:	Faculty of Science, Engineering and Medicine > Science > Physics
Type of Data:	Experimental data
Library of Congress Subject Headings (LCSH):	Nanostructured materials, Nanotubes, Nanowires, Carbon nanotubes, Thermoelectric materials
Publisher:	University of Warwick, Department of Physics
Official Date:	24 May 2018
Dates:	Date Event 24 May 2018 Published 19 March 2018 Created
Status:	Not Peer Reviewed
Publication Status:	Published
Media of Output (format):	Various data formats, all in plain text. Some files may require a Unix or Linux based text editor to open.
Access rights to Published version:	Open Access (Creative Commons)
Copyright Holders:	University of Warwick
Description:	Data underpinning Fig 1.convex, Fig 3, Fig 5 and Fig 6 in related publication. Figure data is presented in separate folders, with explanatory readme files at appropriate folder levels. Figure 1 : Atomic positions (in xyz format) of all nanowire structures plotted in figure 1. Figure 3: Atomic positions of optimised structures (also in xyz format) as a function of diameter as plotted in figure 3. Figure 5.zt: All plotted thermoelectric and electronic data in figure 5 in multi-column xyz format. Input files to CASTEP and Quantum Espresso codes needed to regenerate these data. Figure 6 are the atomic positions of the nanowires plotted (in xyz format), each of the 4 band structures shown in two-column plain text format and the numerical thermoelectric figure of merit data plotted in the central panel (also in plain text format).
Date of first compliant deposit:	24 May 2018
Date of first compliant Open Access:	24 May 2018
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID EP/M010643/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/M011925/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/L015552/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/I033394/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266
Related URLs:	Related item in WRAP Other
Contributors:	Contribution Name Contributor ID Depositor Quigley, David 15132

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