Paper Infomation
Magnetic Defect in Phosphorene Nanoribbons
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Author: Qimin Cheng, Wei Sheng, Lingxi Wu, Chun Hu
Abstract: Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. Defects are inevitably present in materials and always can affect their properties. In this work, we employed first principles density functional theory calculations to study the quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR)single and double SV- (5/9) vacancy defects. We find that these defects are all created quite easily in phosphorene nanoribbons. We find that these defects are all quite easily to deal with in phosphorene with higher areal density. With SV (5/9) existing, introduces unoccupied localized states into phosphorene's fundamental band gap half metal character, close the band gap and causing a turning from semiconductor to conductor, which are verified with Band structure picture or Projected density of states and all these disparities due to the atom which possesses one suspension bond. Specifically, the Sv-(5/9) can introduce unoccupied localized states into phosphorene's fundamental band gap.
Keywords: Phosphorene Nanoribbons, Defect State, First Principles Calculation, Electronic Structure, Magnetic Materials
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