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

收藏

页码：9352 / 9357

页数：6

相关论文

共 46 条

[1] Low resistivity transparent conducting Al-doped ZnO films prepared by pulsed laser deposition [J].

Agura, H ;

Suzuki, A ;

Matsushita, T ;

Aoki, T ;

Okuda, M .

THIN SOLID FILMS, 2003, 445 (02) :263-267

[2] Defect levels through hybrid density functionals: Insights and applications [J].

Alkauskas, Audrius ;

Broqvist, Peter ;

Pasquarello, Alfredo .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2011, 248 (04) :775-789

[3] Defect energy levels in density functional calculations: Alignment and band gap problem [J].

Alkauskas, Audrius ;

Broqvist, Peter ;

Pasquarello, Alfredo .

PHYSICAL REVIEW LETTERS, 2008, 101 (04)

[4] BARIUM POTASSIUM BISMUTH OXIDE - A REVIEW [J].

BAUMERT, BA .

JOURNAL OF SUPERCONDUCTIVITY, 1995, 8 (01) :175-181

[5] High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening [J].

Bhatia, Amit ;

Hautier, Geoffroy ;

Nilgianskul, Tan ;

Miglio, Anna ;

Sun, Jingying ;

Kim, Hyung Joon ;

Kim, Kee Hoon ;

Chen, Shuo ;

Rignanese, Gian-Marco ;

Gonze, Xavier ;

Suntivich, Jin .

CHEMISTRY OF MATERIALS, 2016, 28 (01) :30-34

[6] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[7] PyCDT: A Python']Python toolkit for modeling point defects in semiconductors and insulators [J].

Broberg, Danny ;

Medasani, Bharat ;

Zimmermann, Nils E. R. ;

Yu, Guodong ;

Canning, Andrew ;

Haranczyk, Maciej ;

Asta, Mark ;

Hautier, Geoffroy .

COMPUTER PHYSICS COMMUNICATIONS, 2018, 226 :165-179

[8] Transparent conducting materials discovery using high-throughput computing [J].

Brunin, Guillaume ;

Ricci, Francesco ;

Viet-Anh Ha ;

Rignanese, Gian-Marco ;

Hautier, Geoffroy .

NPJ COMPUTATIONAL MATERIALS, 2019, 5 (1)

[9] Relaxations in Ba2BiSbO6 double complex perovskite ceramics [J].

Castro, Manoel Carvalho, Jr. ;

Paschoal, Carlos William de Araujo ;

Snyder, Frank C. ;

Lufaso, Michael W. .

JOURNAL OF APPLIED PHYSICS, 2008, 104 (10)

[10] n-Type doped transparent conducting binary oxides: an overview [J].

Dixon, Sebastian C. ;

Scanlon, David O. ;

Carmalt, Claire J. ;

Parkin, Ivan P. .

JOURNAL OF MATERIALS CHEMISTRY C, 2016, 4 (29) :6946-6961

← 1 2 3 4 5 →