Effects of surface defects on two-dimensional electron gas at NdAlO3/SrTiO3 interface

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.