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

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【作者】 王芙凝李吉超张鑫淼刘汉璋刘剑王春雷赵明磊苏文斌梅良模

【Author】 Fu-Ning Wang;Ji-Chao Li;Xin-Miao Zhang;Han-Zhang Liu;Jian Liu;Chun-Lei Wang;Ming-Lei Zhao;Wen-Bin Su;Liang-Mo Mei;School of Physics, Shandong University;

【机构】 School of Physics, Shandong University

【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 3rd 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 dxy electrons, which are split from the t2g 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 3dx2-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.

【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 3rd 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 dxy electrons, which are split from the t2g 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 3dx2-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.

【基金】 Project supported by the National Basic Research Program of China(Grant No.2013CB632506);the National Natural Science Foundation of China(Grant Nos.11374186,51231007,and 51202132)
  • 【文献出处】 Chinese Physics B ,中国物理B , 编辑部邮箱 ,2017年03期
  • 【分类号】O469
  • 【被引频次】1
  • 【下载频次】21
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