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Chin. Phys. B, 2020, Vol. 29(3): 037302    DOI: 10.1088/1674-1056/ab69ec

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

Huakai Xu(许华慨), Gang Ouyang(欧阳钢)
Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Key Laboratory for Matter Microstructure and Function of Hunan Province, Synergetic Innovation Center for Quantum Effects and Applications(SICQEA), Hunan Normal University, Changsha 410081, China
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:

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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