Ab initio calculations of ideal and defective bismuth telluride nanotubes
Year: 2014
Type: article
Abstract: Stability and electronic structures are analyzed for ideal bilayer and trilayer Bi–Te nanotubes and for trilayer nanotubes with exchanged‐pair, antisite, and vacancy defects with a first‐principle method. Cohesion energy calculations reveal the high stability of those nanotubes, the most stable being the trilayer nanotube with semicube patterns. Crystal of nanotubes is more stable than individual nanotubes. From the electronic structure analysis, nanotubes with single Te antisite, Bi antisite, and Te vacancy defects are found to be metallic. Instead, the Bi vacancy defected nanotube is characterized by a semiconductor behavior with promising thermoelectric properties for nanoscale devices.
Source: physica status solidi (b)
Institutions: Centre National de la Recherche Scientifique, École Centrale Paris, Frantsevich Institute for Problems in Materials Science, Laboratoire d'Énergétique Moléculaire et Macroscopique, Combustion, Academy of Sciences of Moldova, Institute of Applied Physics, Laboratoire Structures, Propriétés et Modélisation des Solides
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1920210957