Local strain and anharmonicity in the bonding of Bi 2 Se 3 - X Te x topological insulators

Keeseong Park, Yusuke Nomura, Ryotaro Arita, Anna Llobet, Despina Louca

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

Using neutron diffraction and the pair density function analysis, the local atomic structure of the three-dimensional Bi2Se3-xTex (x=0, 1, 2, and 3) topological insulator is investigated. The substitution of Te for Se in Bi2Se3-xTex (x=0, 1, 2, and 3) is not random and its preferred site is at the edges of the quintuple layer. This generates a local strain due to the atom size mismatch between Se and Te. The site preference is surprising given that the Bi to chalcogen bonds are strongest when the ions are at the edges than in the middle layer. The (Se/Te) atoms in the middle sublayer of the quintuple are coupled more softly to the Bi atoms than those of the edges and have lower Debye temperatures. This suggests that the atomic properties within the quintuple layer are different than those at the edges. Additionally, the results from band structure and density of state calculations are reported to show the dependence of doping and temperature.

Original languageEnglish
Article number224108
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number22
DOIs
Publication statusPublished - 2013 Jan 31
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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