Electronic Structure and Carrier Mobilities of Arsenene and Antimonene Nanoribbons: A First-Principle Study.

Yanli Wang,Yi Ding

doi:10.1186/s11671-015-0955-7

Yanli Wang, Yi Ding

Open Access

https://doi.org/10.1186/s11671-015-0955-7

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Abstract

Arsenene and antimonene, i.e. two-dimensional (2D) As and Sb monolayers, are the recently proposed cousins of phosphorene (Angew. Chem. Int. Ed., 54, 3112 (2015)). Through first-principle calculations, we systematically investigate electronic and transport properties of the corresponding As and Sb nanoribbons, which are cut from the arsenene and antimonene nanosheets. We find that different from the 2D systems, band features of As and Sb nanoribbons are dependent on edge shapes. All armchair As/Sb nanoribbons keep the indirect band gap feature, while the zigzag ones transfer to direct semiconductors. Quantum confinement in nanoribbons enhances the gap sizes, for which both the armchair and zigzag ones have a gap scaling rule inversely proportional to the ribbon width. Comparing to phosphorene, the large deformation potential constants in the As and Sb nanoribbons cause small carrier mobilities in the orders of magnitude of 101–102 cm2/Vs. Our study demonstrates that the nanostructures of group-Vb elements would possess different electronic properties for the P, As, and Sb ones, which have diverse potential applications for nanoelectronics and nanodevices.

Highlights

Since the discovery of phosphorene, two-dimensional (2D) group-V nanostructures have attracted lots of interests from physicists, chemists, and material scientists [1,2,3,4,5]
The quantum confinement effects in nanoribbons further enhance the band gaps of PNRs, whose gap sizes are monotonously decreased with the increasing ribbon width [13,14,15,16]
The first-principle calculations are performed by the VASP code within the Perdew-Burke-Ernzerhof (PBE) projector augmented wave pseudopotentials and planewave basis sets of 400 eV cutoff energy [22]

Summary

Background

Since the discovery of phosphorene, two-dimensional (2D) group-V nanostructures have attracted lots of interests from physicists, chemists, and material scientists [1,2,3,4,5]. The 2D phosphorene nanosheet, i.e. the blackP monolayer, is a direct semiconductor with a high hole mobility comparable to graphene [6]. Both the zigzag and armchair black-P nanoribbons (zPNRs, aPNRs) keep the direct band gap feature, which maintain high carrier mobilities akin to the 2D nanosheet [7,8,9,10,11,12]. The quantum confinement effects in nanoribbons further enhance the band gaps of PNRs, whose gap sizes are monotonously decreased with the increasing ribbon width [13,14,15,16]. Arsenene and antimonene, which are single-atom-thick layers of arsenic and antimony, have

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Conclusions