Electrical contacts to monolayer black Phosphorus: a first principles investigation

Abstract

We report first principles theoretical investigations of possible metal contacts to monolayer black phosphorus (BP). By analyzing lattice geometry, five metal surfaces are found to have minimal lattice mismatch with BP: Cu(111), Zn(0001), In(110), Ta(110) and Nb(110). Further studies indicate Ta and Nb bond strongly with monolayer BP causing substantial bond distortions, but the combined Ta-BP and Nb-BP form good metal surfaces to contact a second layer BP. By analyzing the geometry, bonding, electronic structure, charge transfer, potential and band bending, it is concluded that Cu(111) is the best candidate to form excellent Ohmic contact to monolayer BP. Other four metal surfaces or combined surfaces also provide viable structures to form metal/BP contacts, but they have Schottky character.

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References in corpus (15)

• Electric Field Effect in Atomically Thin Carbon Films
• Atomically thin MoS2: A new direct-gap semiconductor
• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• Van der Waals Density Functional for General Geometries
• Van der Waals density functionals applied to solids
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Doping graphene with metal contacts
• Fast and broadband photoresponse of few-layer black phosphorus field-effect transistors
• First-principles study of the interaction and charge transfer between graphene and metals
• Electric field effect in ultrathin black phosphorus
• Designing electrical contacts to MoS${}_2$ monolayers: A computational study
• Contact Dependence of Carrier Injection in Carbon Nanotubes: An Ab Initio Study
• Size-dependent effects on electrical contacts to nanotubes and nanowires
• Electrostatic doping of graphene through ultrathin hexagonal boron nitride films

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• First Principles Study of Metal Contacts to Monolayer Black Phosphorous
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• Ohmic contact engineering in few-layer black Phosphorus field effect transistors
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