Edge effects on the electronic properties of phosphorene nanoribbons

By Xihong Peng, Q. Wei, Andrew Copple. 2014

172 citations recorded by the source corpus.

Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs) show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the pz orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gap of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/23c396a4da1f21aecd170dfb4f7ea1fd4fb024c3

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In Materials Chemistry

1. Yong‐Wei Zhang
2. Gang Zhang
3. Yongqing Cai
4. Z. Ong
5. V. Sorkin
6. Han Wang
7. Fengnian Xia
8. X. Ling

Citations in the corpus

• The renaissance of black phosphorus (2015, background): “al, and metal. The modification of the energy band structure can be even richer in a black P nanoribbon by controlling the edge to be zigzag or armchair, as well as the functional groups at the edges (46). In addition, new physics, such as a negative Poisson’s ratio (56), and a quasiflat edge band (”
• Recent Advances in the Study of Phosphorene and its Nanostructures (2017, methodology): “Adapted with permission from Peng et al.(262) Permission to reuse must be obtained from the rightsholder.”