Ab initio calculations of ideal and defective bismuth telluride nanotubes

Alex Pokropivny (1) , Shiyun Xiong (1) , Yurii Chumakov (1, 2) , Pietro Cortona (3) , Sebastian Volz (1)

1 EM2C - Laboratoire d'Énergétique Moléculaire et Macroscopique, Combustion
2 Institute of Applied Physics of the Academy of Sciences of Moldova
3 SPMS - Laboratoire Structures, Propriétés et Modélisation des solides

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 nano-scale devices.

Mots clés: bismuth tellurides; defects; density functional theory; density of electronic states; nanotubes

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Alex Pokropivny, Shiyun Xiong, Yurii Chumakov, Pietro Cortona, Sebastian Volz. Ab initio calculations of ideal and defective bismuth telluride nanotubes. physica status solidi (b), 2015, 252, pp.517-520. ⟨10.1002/pssb.201451097⟩. ⟨hal-01257686⟩