Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons

doi:10.1088/1674-1056/ab69ec

Abstract We investigate the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons (APNRs) containing atomic vacancies with different distributions and concentrations using ab initio density functional calculations. It is found that the atomic vacancies are easier to form and detain at the edge region rather than a random distribution through analyzing formation energy and diffusion barrier. The highly local defect states are generated at the vicinity of the Fermi level, and emerge a deep-to-shallow transformation as the width increases after introducing vacancies in APNRs. Moreover, the electrical transport of APNRs with vacancies is enhanced compared to that of the perfect counterparts. Our results provide a theoretical guidance for the further research and applications of PNRs through defect engineering.

Keywords: density-functional theory defect engineering armchair phosphorene nanoribbon non-equilibrium Green' s function

Received: 10 December 2019
Revised: 07 January 2020
Accepted manuscript online:

PACS:	73.20.At	(Surface states, band structure, electron density of states)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.23.-b	(Electronic transport in mesoscopic systems)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11574080 and 91833302).

Corresponding Authors: Gang Ouyang
E-mail: gangouy@hunnu.edu.cn

Cite this article:

Huakai Xu(许华慨), Gang Ouyang(欧阳钢) Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons 2020 Chin. Phys. B 29 037302

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Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons

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