Native defects in tetradymite Bi2(TexSe3x) topological insulators

Lin-Lin Wang, Mianliang Huang, Srinivasa Thimmaiah, Aftab Alam, Sergey L. Bud'ko, Adam Kaminski, Thomas A. Lograsso, Paul Canfield, and Duane D. Johnson
Phys. Rev. B 87, 125303 – Published 8 March 2013

Abstract

Formation energies of native defects in Bi2(TexSe3x), with comparison to ideal Bi2Te2S, are calculated in density-functional theory to assess transport properties. Bi2Se3 is found to be n type for both Bi- and Se-rich growth conditions, while Bi2Te3 changes from n to p type going from Te- to Bi-rich conditions, as observed. Bi2Te2Se and Bi2Te2S are generally n type, explaining observed heavily doped n-type behavior in most samples. A (0/−) transition level at 16 meV above valence-band maximum for Bi on Te antisites in Bi2Te2Se is related to the observed thermally active transport gap causing a p-to-n transition at low temperature. Bi2(TexSe3x) with x>2 are predicted to have high bulk resistivity due to effective carrier compensation when approaching the n-to-p crossover. Predicted behaviors are confirmed from characterization of our grown single crystals.

  • Figure
  • Figure
  • Figure
  • Figure
  • Received 23 April 2012

DOI:https://doi.org/10.1103/PhysRevB.87.125303

©2013 American Physical Society

Authors & Affiliations

Lin-Lin Wang1,*, Mianliang Huang2, Srinivasa Thimmaiah1, Aftab Alam1, Sergey L. Bud'ko1, Adam Kaminski1,3, Thomas A. Lograsso1, Paul Canfield1,3, and Duane D. Johnson1,4,†

  • 1Division of Materials Science and Engineering, Ames Laboratory, Ames, Iowa 50011, USA
  • 2Materials and Metallurgical Engineering Department, South Dakota School of Mines, Rapid City, South Dakota 57701, USA
  • 3Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA
  • 4Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA

  • *llw@ameslab.gov
  • ddj@ameslab.gov

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 87, Iss. 12 — 15 March 2013

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×