Contacts between monolayer black phosphorene and metal electrodes: Ohmic, Schottky, and their regulating strategy

Two-dimensional black phosphorene (BP) has attracted much interest for application in electronic devices. Contacts between BP and metal electrodes are critical components of BP-based devices and can dramatically affect device performances. In this paper, we adopted first-principles calculations to e...

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Bibliographic Details
Published in:Journal of applied physics 2021-09, Vol.130 (12)
Main Authors: Zhong, Kehua, Li, Jiaxin, Xu, Guigui, Yang, Yanmin, Zhang, Jian-Min, Huang, Zhigao
Format: Article
Language:English
Subjects:
Aluminum
Contact resistance
Copper
Critical components
Electric contacts
Electrical properties
Electrodes
Electronic devices
First principles
Gold
Mathematical analysis
Monolayers
Nickel
Phosphorene
Titanium
Transportation systems
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Summary:Two-dimensional black phosphorene (BP) has attracted much interest for application in electronic devices. Contacts between BP and metal electrodes are critical components of BP-based devices and can dramatically affect device performances. In this paper, we adopted first-principles calculations to explore binding energies, electronic structures, and potential distribution for interface systems of Al-, Au-, Cu-, Ni-, and Ti-monolayer BP in surface contact and edge contact (EC) types. Moreover, we also used density functional theoretical coupled with the nonequilibrium Green’s function method to investigate contact resistances and Schottky barrier heights (SBHs) for transport systems of monolayer BP with Al, Au, Cu, Ni, and Ti electrodes. Our calculated results indicate that the contact type between BP and metals may greatly affect electrical properties of BP–metal contacts. Changing contact type between metal electrodes and BP channel can change the type of Schottky barrier of metal–BP contacts. The contact barrier of metal–BP depends on the metal material. Selecting an appropriate contact type and metal can effectively regulate the contact barrier of metal–BP. Specifically exciting, our estimated lateral SBHs for the Ni–BP system in EC-type agree well with the experimental results. We have provided a new strategy on choosing an appropriate contact type to achieve low contact resistance for the metal–BP interface.
ISSN:0021-8979
1089-7550
DOI:10.1063/5.0061876