Defect compensation in the p-type transparent oxide Ba2BiTaO6

Dahliah, Diana;Rignanese, Gian-Marco;Hautier, Geoffroy
(2020) Journal of Materials Chemistry C — Vol. 8, p. 9352-9357 (2020)

Files

diana2020.pdf
  • Open Access
  • Adobe PDF
  • 2.18 MB
Download

Details

Authors
Abstract
Ba2BiTaO6 is a transparent p-type oxide recently discovered and exhibiting attractive hole mobility but low carrier concentration. Using first-principles computations, we study how defects influence the carrier concentration in Ba2BiTaO6. The calculated defect formation energies confirm that K is an adequate p-type shallow extrinsic dopant but that high p-type doping is prevented by the presence of compensating, ‘‘hole-killing’’, intrinsic defects: O vacancies but also Ta on Bi anti-sites. Our work stresses the inherent difficulty in doping Ba2BiTaO6 to high carrier concentration and discusses a few avenues towards this goal.
Affiliations

Citations

  • APA
  • Chicago
  • FWB

Dahliah, D., Rignanese, G.-M., & Hautier, G. (2020). Defect compensation in the p-type transparent oxide Ba2BiTaO6. Journal of Materials Chemistry C, 8, 9352-9357. https://doi.org/10.1039/c9tc06919d (Original work published 2020)