Abstract
Titanium dioxide (TiO2) is an important wide-band-gap semiconductor with promising application for next-generation spintronics. Unfortunately, the lack of inherent spin ordering enormously hinders the widening scope of TiO2, and the origination of ferromagnetic properties still needs to be comprehensively explored due to the fact that manipulating the magnetic property in semiconductor through defect engineering remains a great challenge. Here we systematically investigate the room-temperature ferromagnetism (RTFM) behavior of defective anatase TiO2–x with the exposed (001) facet grown on reduced graphene oxide (rGO). First-principles simulations were performed to examine two types of intrinsic oxygen defects in TiO2–x: vacancy on surface (VO-Sur) and at subsurface (VO-Sub), among which only the VO-Sub contributes a considerable magnetism. Interestingly, simulations revealed a so-called “healing” effect for the oxygen functional groups in rGO, by removing the VO-Sur defect of TiO2–x, which helps establish...
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