Berlin 2018 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 73: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials VIII (joint session O/TT/MM/DS/CPP)
MM 73.9: Talk
Friday, March 16, 2018, 12:30–12:45, HL 001
Regulation of structure and high thermoelectric performance of 1D SnTe via encapsulation within single-walled carbon nanotube — Andrij Vasylenko1, •Jamie Wynn2, Sam Marks1, Paulo V. C. Medeiros3, Quentin M. Ramasse4, Andrew J. Morris4, Jeremy Sloan1, and David Quigley1 — 1University of Warwick, Coventry, UK — 2University of Cambridge, Cambridge, UK — 3Daresbury Campus, Darsbury, UK — 4University of Birmingham, Birmingham, UK
We present the extreme case of nanostructuring, exploiting capillarity of single-walled carbon nanotubes (SWCNTs) for synthesis of the smallest possible thermoelectric SnTe nanowires with cross sections as small as a single atom. By adapting high-throughput ab initio random structure searching, we discover several structures of SnTe that can be formed within SWCNT and compare results with experimentally obtained encapsulated SnTe nanowires. From first principles, we demonstrate that by choosing the appropriate diameter of a template SWCNT, we can manipulate the structure of 1D SnTe and its thermoelectric performance. The demonstrated technique opens a practical route towards nanostructural manipulation of electrical and thermoelectric properties of the 1D materials. The best candidate 1D SnTe structures demonstrate strongly enhanced ZT over a unprecedentedly broad temperature range with a maximum value of 3.25.