Abstract
Based on first-principles calculations, a new-type of edge reconstruction with remarkable stability is predicted for zigzag phosphorene nanoribbons. Such a new-type of edge reconstruction is named as θ-edge according to its θ-like configuration, in which all edge atoms are fully self-passivated with a coordination number of 3. In ZZ nanoribbons, θ-edge is energetically more stable than the bare case and as stable as the previously proposed ZZ′-o reconstruction. In ZZ54 nanoribbons, θ-edge is energetically more stable than the metastable Δ-edge spontaneously formed in normal VASP optimization, and it is the most stable one among all these edge reconstructions. Further investigation shows that zigzag phosphorene nanoribbons with θ-edge are semiconductors with band gaps varying inversely with ribbon width.
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