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arXiv · 2112.03828

Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons

Bimal Neupane·Hong Tang·Niraj K. Nepal·Adrienn Ruzsinszky
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Abstract

We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density functional approximations in our work. The overall performance of the recently developed meta-generalized gradient approximation (meta-GGA) mTASK [Phys. Rev. Mater. \textbf{5}, 063803 (2021)] functional establishes the method as a useful alternative to the screened hybrid HSE06 for better band gaps of phosphorene nanoribbons. We present a detailed and novel analysis to interpret the optical absorption of bent phosphorene nanoribbons using the GW-Bethe-Salpeter approximation (GW-BSE). We demonstrate the important role of the unoccupied in-gap state and conclude that this in-gap state in armchair nanoribbons introduced by bending can significantly affect the properties of low-energy excitons, and add some useful opportunities for applications as optoelectronic devices.

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Bimal Neupane, Hong Tang, Niraj K. Nepal, Adrienn Ruzsinszky. 2021-12-07. Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons. https://arxiv.org/abs/2112.03828

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