Defect compensation in the p-type transparent oxide Ba2BiTaO6

被引：19

作者：

Dahliah, Diana ^{[1
]}

Rignanese, Gian-Marco ^{[1
]}

Hautier, Geoffroy ^{[1
]}

机构：

[1] Catholic Univ Louvain, Inst Condensed Matter & Nanosci, Cheminetoiles 8,Bte L7-03-01, B-1348 Louvain La Neuve, Belgium

来源：

JOURNAL OF MATERIALS CHEMISTRY C | 2020年 / 8卷 / 27期

关键词：

TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURES; HETEROJUNCTION DIODE; EFFECTIVE-MASS; SEMICONDUCTORS; FABRICATION; DESIGN; FILMS;

D O I：

10.1039/c9tc06919d

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ba(2)BiTaO(6)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 Ba(2)BiTaO(6)to high carrier concentration and discusses a few avenues towards this goal.

引用

页码：9352 / 9357

页数：6

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