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Defect compensation in the p-type transparent oxide Ba2BiTaO6

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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.

Graphical abstract: Defect compensation in the p-type transparent oxide Ba2BiTaO6

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Article information


Submitted
18 Dec 2019
Accepted
18 May 2020
First published
09 Jun 2020

J. Mater. Chem. C, 2020, Advance Article
Article type
Paper

Defect compensation in the p-type transparent oxide Ba2BiTaO6

D. Dahliah, G. Rignanese and G. Hautier, J. Mater. Chem. C, 2020, Advance Article , DOI: 10.1039/C9TC06919D

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