文章基本信息

标题：Effects of surface defects on two-dimensional electron gas at NdAlO₃/SrTiO₃ interface
本地全文：下载
作者：X. Xiang ; L. Qiao ; H. Y. Xiao 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2014
卷号：4
DOI：10.1038/srep05477
出版社：Springer Nature
摘要：Density functional theory calculations of NdAlO₃/SrTiO₃ heterostructure show that two-dimensional electron gas (2-DEG) is produced at the interface with a built-in potential of ~0.3 eV per unit cell. The effects of surface defects on the phase stability and electric field of 2-DEG have been investigated. It is found that oxygen vacancy is easily to form on the NdAlO₃(001) surface, with a low threshold displacement energy and a low formation energy. This point defect results in surface reconstruction and the formation of a zigzag -Al-O-Al- chain, which quenches the built-in potential and enhances the carrier density significantly. These results will provide fundamental insights into understanding how surface defects influence the electronic behavior of 2-DEG and tuning their electronic properties through surface modification.