Abstract
Structural properties and band structures of bulk and monolayer hexagonal (BN-type) rare earth nitrides have been studied from first principles. The bulk materials are expected to exhibit bigger lattice parameters than those of monolayers. The band structures and band gaps of 3D and 2D systems also differ from each other. Band gaps of ScN and YN bulk materials are rather pressure resistant, whereas the band gaps of all monolayers may be well tuned by strain. The monolayer rare earth nitrides exhibit splittings of valence bands in the K point in the Brillouin zone, driven by spin–orbit coupling, which are similar to those present in transition metal dichalcogenides. The 2D rare earth nitrides may be interesting candidate materials for some applications in optoelectronics and spintronics.
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