Electrical property effect of oxygen vacancies in the heterojunction of LaGaO3/SrTiO3

doi:10.1088/1674-1056/26/3/037101

Abstract

Density functional theory within the local density approximation is used to investigate the effect of the oxygen vacancy on the LaGaO₃/SrTiO₃ (001) heterojunction. It is found that the energy favorable configuration is the oxygen vacancy located at the 3^rd layer of the STO substrate, and the antiferrodistortive distortion is induced by the oxygen vacancy introduced on the SrTiO₃ side. Compared with the heterojunction without introducing oxygen vacancy, the heterojunction with introducing the oxygen vacancy does not change the origin of the two-dimensional electron gas (2DEG), that is, the 2DEG still originates from the d_xy electrons, which are split from the t_2g states of Ti atom at interface; however the oxygen vacancy is not beneficial to the confinement of the 2DEG. The extra electrons caused by the oxygen vacancy dominantly occupy the 3d_x²-y² orbitals of the Ti atom nearest to the oxygen vacancy, thus the density of carrier is enhanced by one order of magnitude due to the introduction of oxygen vacancy compared with the density of the ideal structure heterojunction.

Keywords: two-dimensional electron gas (2DEG) first-principles calculation oxygen vacancy

Received: 10 November 2016
Revised: 27 December 2016
Accepted manuscript online:

PACS:	71.10.Ca	(Electron gas, Fermi gas)
	63.20.dk	(First-principles theory)
	61.72.jd	(Vacancies)

Fund:

Project supported by the National Basic Research Program of China (Grant No. 2013CB632506) and the National Natural Science Foundation of China (Grant Nos. 11374186, 51231007, and 51202132).

Corresponding Authors: Ji-Chao Li
E-mail: lijichao@sdu.edu.cn

Cite this article:

Fu-Ning Wang(王芙凝), Ji-Chao Li(李吉超), Xin-Miao Zhang(张鑫淼), Han-Zhang Liu(刘汉璋), Jian Liu(刘剑), Chun-Lei Wang(王春雷), Ming-Lei Zhao(赵明磊), Wen-Bin Su(苏文斌), Liang-Mo Mei(梅良模) Electrical property effect of oxygen vacancies in the heterojunction of LaGaO₃/SrTiO₃ 2017 Chin. Phys. B 26 037101

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Electrical property effect of oxygen vacancies in the heterojunction of LaGaO3/SrTiO3

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Electrical property effect of oxygen vacancies in the heterojunction of LaGaO₃/SrTiO₃