Scaling laws of band gaps of phosphorene nanoribbons: A tight-binding calculation

Esmaeil Taghizadeh Sisakht, Mohammad H. Zare, Farhad Fazileh

Published 2014-08-26, updated 2014-09-04Version 3

We study the band structure and electronic transport of monolayer black phosphorus (phosphorene) zigzag and armchair nanoribbons, which are modeled by a five parameter tight-binding approximation. In zigzag nanoribbons, we found that the ratio of the two dominant hopping parameters specifies whether a pair of separate quasi-flat bands at the Fermi level would exist. We found that the corresponding states are edge localized if their bands are well separated from the valence and conduction bands. Also, we investigated the scaling laws of the band gaps versus ribbon widths for armchair and zigzag phosphorene nanoribbons. We found that for armchair nanoribbons the scaling law is $\sim 1/w^{1.92}$, and for zigzag nanoribbon it is $\sim 1/w^{1.65}$. In armchair nanoribbons the transverse electric field along the ribbon width closes the band gap by shifting the energy of the valence and conduction band edge states. For small widths, we found that further increase in the field opens the gap again, which is connected to the finite effective interactions between opposite edge states. The closure of the band gap for larger strengths of the field is discussed to be connected to the special structure of this system. For zigzag nanoribbons a gap is opened at the relatively degenerate quasi-flat bands which makes these ribbons a promising candidate for the future of field effect transistors.