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Chemical trends of Schottky barrier behavior on monolayer hexagonal B, Al, and Ga nitrides

Accepted version
Peer-reviewed

Type

Article

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Authors

Lu, Haichang 
Guo, Yuzheng 
Robertson, John 

Abstract

jats:pThe Schottky Barrier Heights (SBH) of metal layers on top of monolayer hexagonal X-nitrides (X = B, Al, Ga, and h-XN) are calculated using supercells and density functional theory so as to understand the chemical trends of contact formation on graphene and the 2D layered semiconductors such as the transition metal dichalcogenides. The Fermi level pinning factor S of SBHs on h-BN is calculated to be nearly 1, indicating no pinning. For h-AlN and h-GaN, the calculated pinning factor is about 0.63, less than for h-BN. We attribute this to the formation of stronger, chemisorptive bonds between the nitrides and the contact metal layer. Generally, the h-BN layer remains in a planar sp2 geometry and has weak physisorptive bonds to the metals, whereas h-AlN and h-GaN buckle out of their planar geometry which enables them to form the chemisorptive bonds to the metals.</jats:p>

Description

Keywords

51 Physical Sciences, 5104 Condensed Matter Physics

Journal Title

JOURNAL OF APPLIED PHYSICS

Conference Name

Journal ISSN

0021-8979
1089-7550

Volume Title

120

Publisher

AIP Publishing
Sponsorship
Engineering and Physical Sciences Research Council (EP/P005152/1)
The authors acknowledge EPSRC and CSC for funding.