Jump to main content
Jump to site search

Issue 25, 2019
Previous Article Next Article

Bi2Te3 single crystals with high room-temperature thermoelectric performance enhanced by manipulating point defects based on first-principles calculation

Author affiliations

Abstract

Intrinsic Bi2Te3 is a representative thermoelectric (TE) material with high performance at low temperature, which enables applications for electronic cooling. However, antisite defects easily form in p-type Bi2Te3, resulting in the difficulty of further property enhancement. In this work, the formation energy of native point defects in Bi2Te3 supercells and the electronic structure of Bi2Te3 primitive unit cell were calculated using first-principles. The antisite defect Bi_Te1 has a lower formation energy (0.68 eV) under the Te-lack condition for p-type Bi2Te3. The effects of point defects on TE properties were investigated via a series of p-type Bi2Te3−x (x = 0, 0.02, 0.04, 0.06, 0.08) single crystals prepared by the temperature gradient growth method (TGGM). Apart from the increased power factor (PF) which originates from the increased carrier concentration (n) and m*, the thermal conductivity (κ) was also cut down by the increased point defects. Benefitting from the high PF of 4.09 mW m−1 K−2 and the low κ of 1.77 W m−1 K−1, the highest ZT of 0.70 was obtained for x = 0.06 composition at 300 K, which is 30% higher than that (0.54) of the intrinsic Bi2Te3.

Graphical abstract: Bi2Te3 single crystals with high room-temperature thermoelectric performance enhanced by manipulating point defects based on first-principles calculation

Back to tab navigation

Supplementary files

Article information


Submitted
07 Mar 2019
Accepted
22 Apr 2019
First published
08 May 2019

This article is Open Access

RSC Adv., 2019,9, 14422-14431
Article type
Paper

Bi2Te3 single crystals with high room-temperature thermoelectric performance enhanced by manipulating point defects based on first-principles calculation

C. Tang, Z. Huang, J. Pei, B. Zhang, P. Shang, Z. Shan, Z. Zhang, H. Gu and K. Wen, RSC Adv., 2019, 9, 14422
DOI: 10.1039/C9RA01738K

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements