title: Effects of surface defects on two-dimensional electron gas at NdAlO3/SrTiO3 interface.
abstract: 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.
authors: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China.
authors: X
authors: X
authors: Xiang
authors: Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, USA.
authors: L
authors: L
authors: Qiao
authors: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China.
authors: H Y
authors: HY
authors: Xiao
authors: Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA.
authors: F
authors: F
authors: Gao
authors: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China.
authors: X T
authors: XT
authors: Zu
authors: School of Material Science and Engineering, University of New South Wales, Sydney, 2052, Australia.
authors: S
authors: S
authors: Li
authors: Advanced Materials Research Institute, University of New Orleans, New Orleans, LA, 70148, USA.
authors: W L
authors: WL
authors: Zhou