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Title: Structural phase transitions in Bi2Se3 under high pressure

Raman spectroscopy and angle dispersive X-ray diffraction (XRD) experiments of bismuth selenide (Bi2Se3) have been carried out to pressures of 35.6 and 81.2 GPa, respectively, to explore its pressure-induced phase transformation. The experiments indicate that a progressive structural evolution occurs from an ambient rhombohedra phase (Space group (SG): R-3m) to monoclinic phase (SG: C2/m) and eventually to a high pressure body-centered tetragonal phase (SG: I4/mmm). Evidenced by our XRD data up to 81.2 GPa, the Bi2Se3 crystallizes into body-centered tetragonal structures rather than the recently reported disordered body-centered cubic (BCC) phase. Furthermore, first principles theoretical calculations favor the viewpoint that the I4/mmm phase Bi2Se3 can be stabilized under high pressure (>30 GPa). Remarkably, the Raman spectra of Bi2Se3 from this work (two independent runs) are still Raman active up to ~35 GPa. Furthermore, it is worthy to note that the disordered BCC phase at 27.8 GPa is not observed here. The remarkable difference in atomic radii of Bi and Se in Bi2Se3 may explain why Bi2Se3 shows different structural behavior than isocompounds Bi2Te3 and Sb2Te3.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [6] ;  [7] ;  [8]
  1. Center for High Pressure Science and Technology Advanced Research, Shanghai (People's Republic of China)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
  3. Center for High Pressure Science and Technology Advanced Research, Shanghai (People's Republic of China); Jilin Univ., Changchun (People's Republic of China); Carnegie Institute of Washington, Washington, DC (United States)
  4. Center for High Pressure Science and Technology Advanced Research, Shanghai (People's Republic of China); Carnegie Institute of Washington, Washington, DC (United States)
  5. Harbin Institute of Technology, Harbin (People's Republic of China)
  6. Chinese Academy of Sciences (CAS), Shanghai (China)
  7. Carnegie Inst. of Washington, Argonne, IL (United States)
  8. Center for High Pressure Science and Technology Advanced Research, Shanghai (People's Republic of China); Carnegie Institute of Washington, Argonne, IL (United States); Carnegie Institute of Washington, Washington, DC (United States)
Publication Date:
OSTI Identifier:
1235870
Report Number(s):
BNL--111662-2015-JA
Journal ID: ISSN 2045-2322; R&D Project: PO010; KC0201060
Grant/Contract Number:
SC00112704
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal Issue: 24; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY metals and alloys; topological insulators