Electronic and optical properties of bent phosphorene: state-of-the-art approximations and optoelectronic response

Low-dimensional materials have gained attention due to their remarkable physical and chemical properties. Mechanical bending can significantly tune the electronic and optical properties of phosphorene nanoribbons. In this work, we investigate the electronic and optical properties of phosphorene nanoribbons from first-principles. Our work has two outcomes: (1) We can push the limits of meta-GGA density functionals [1] for the band gaps of phosphorene nanoribbons so that they compete in accuracy with the more expensive hybrid HSE06 method. (2) The empty in-gap state in armchair nanoribbons introduced by bending [2] can significantly affect the properties of low-energy excitons at high curvatures. 

[1] B. Neupane, H. Tang, N. K. Nepal, S. Adhikari, and A. Ruzsinszky, Physical Review Materials 5, 063803 (2021).

[2] L. Yu, A. Ruzsinszky, and J. P. Perdew, Nano letters 16, 2444 (2016).