Electronic Structure Control of Sub-nanometer 1D SnTe via Nanostructuring within Single-Walled Carbon Nanotubes

Nanostructuring, e.g., reduction of dimensionality in materials, offers a viable route toward regulation of materials electronic and hence functional properties. Here, we present the extreme case of nanostructuring, exploiting the capillarity of single-walled carbon nanotubes (SWCNTs) for the synthesis of the smallest possible SnTe nanowires with cross sections as thin 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 to design electronic behavior. From first principles, we predict the structural re-formations that SnTe undergoes in varying encapsulations 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 synthesized and isolated SnTe nanowires varying only in 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

Linear and Helical Cesium Iodide Atomic Chains in Ultranarrow Single-Walled Carbon Nanotubes: Impact on Optical Properties

One-dimensional (1D) atomic chains of CsI were previously reported in double-walled carbon nanotubes with ∼0.8 nm inner diameter. Here, we demonstrate that, while 1D CsI chains form within narrow ∼0.73 nm diameter single-walled carbon nanotubes (SWCNTs), wider SWCNT tubules (∼0.8–1.1 nm) promote the formation of helical chains of CsI 2 × 1 atoms in cross-section. These CsI helices create complementary oval distortions in encapsulating SWCNTs with highly strained helices formed from strained Cs2I2 parallelogram units in narrow tubes to lower strain Cs2I2 units in wider tubes. The observed structural changes and charge distribution were analyzed by density-functional theory and Bader analysis. CsI chains also produce conformation-selective changes to the electronic structure and optical properties of the encapsulating tubules. The observed defects are an interesting variation from defects commonly observed in alkali halides as these are normally associated with the Schottky and Frenkel type. The energetics of CsI 2 × 1 helix formation in SWCNTs suggests how these could be controllably formed

Research data supporting 'Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches'

These data relate to low-energy structures identified as part of an ab initio structure search for germanium telluride nanowires encapsulated inside carbon nanotubes

Research data supporting "Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated Inside Ultranarrow, Single-Walled Carbon Nanotubes"

All information regarding this data has been included in the associated publication. The raw files are easily parsable using, e.g., Python. These files correspond to the theory part of the referred publication. Experiments were performed by our collaborators at the University of Warwick