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

被引：0

作者：

王芙凝 ^{[1
]}

李吉超 ^{[1
]}

张鑫淼 ^{[1
]}

刘汉璋 ^{[1
]}

刘剑 ^{[1
]}

王春雷 ^{[1
]}

赵明磊 ^{[1
]}

苏文斌 ^{[1
]}

梅良模 ^{[1
]}

机构：

[1] School of Physics, Shandong University

来源：

Chinese Physics B | 2017年 / 03期

基金：

中国国家自然科学基金;

关键词：

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

D O I：

暂无

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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 3rdlayer of the STO substrate, and the antiferrodistortive distortion is induced by the oxygen vacancy introduced on the SrTiO3side. 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 dxyelectrons, which are split from the t2gstates 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 3dx~2-y~2orbitals 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.

引用

页码：440 / 444

页数：5