Phase Coexistence and Metal-Insulator Transition in Few-Layer Phosphorene: A Computational Study
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- 24 July 2014
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 113 (4), 046804
- https://doi.org/10.1103/physrevlett.113.046804
Abstract
Based on ab initio density functional calculations, we propose and as two additional stable structural phases of layered phosphorus besides the layered (black) and (blue) phosphorus allotropes. Monolayers of some of these allotropes have a wide band gap, whereas others, including , show a metal-insulator transition caused by in-layer strain or changing the number of layers. An unforeseen benefit is the possibility to connect different structural phases at no energy cost. This becomes particularly valuable in assembling heterostructures with well-defined metallic and semiconducting regions in one contiguous layer.
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