Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations

Abstract

Contrary to recent reports, we show that the electronic properties of phosphorene nanotubes are surprisingly rich and much more complex than previously assumed. We find that all phosphorene nanotubes exhibit an intricate direct-to-indirect bandgap transition as the nanotube diameter decreases - a unique property not identified in any prior studies (which claimed either direct or indirect band gaps only) that we uncover with large-scale DFT calculations. We address these previous inconsistencies by detailed analyses of orbital interactions, which reveal that the strain associated with decreasing the nanotube diameter causes a transition from a direct to an indirect band gap for all of the phosphorene nanotubes. We show that our findings are completely general, and extensive calculations across several exchange-correlation functionals verify our conclusions. Most importantly, our results and analyses resolve a long-standing question on the electronic properties of phosphorus nanotubes and brings closure to previously conflicting findings in these unique nanostructures.

arXiv commentAccepted by the Journal of Physical Chemistry Letters

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Cited by in corpus (4)

• Strongly anisotropic RKKY interaction in monolayer black phosphorus
• Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures
• Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons
• Nonmonotonic band gap evolution in bent phosphorene nanosheets