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The structural, magnetic, vibrational and electronic properties of singlelayer aluminum oxide (AlO2) are investigated by performing state-of-the-artfirst-principles calculations. Total energy optimization and phononcalculations reveal that aluminum oxide forms a distorted octahedral structure(1T'-AlO2) in its single layer limit. It is also shown that surfaces of1T'-AlO2 display magnetic behavior originating from the O atoms. While theferromagnetic (FM) state is the most favorable magnetic order for 1T'-AlO2,transformation to a dynamically stable antiferromagnetic (AFM) state upon aslight distortion in the crystal structure is also possible. It is also shownthat Raman activities (350-400 cm^-1) obtained from the vibrational spectrumcan be utilized to distinguish the possible magnetic phases of the crystalstructure. Electronically, both FM and the AFM phases are semiconductors withan indirect band gap and they can form a type-III vdW heterojunction withgraphene-like ultra-thin materials. Moreover, it is predicted that presence ofoxygen defects that inevitably occur during synthesis and production do notalter the magnetic state, even at high vacancy density. Apparently, ultra-thin1T'-AlO2 with its stable crystal structure, semiconducting nature and robustmagnetic state is a quite promising material for nanoscale device applications.

Electronic, Magnetic and Vibrational Properties of Single Layer Aluminum Oxide