A First principle insight into defect assisted contact engineering at the metal-graphene and metal-phosphorene interfaces

Kumar, J and Meersha, A and Ansh, A and Shrivastava, M (2019) A First principle insight into defect assisted contact engineering at the metal-graphene and metal-phosphorene interfaces. In: 24th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2019, 4 - 6 September 2019, Udine.

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Abstract

In this work we have studied bonding nature of Graphene and Phosphorene with metal (Pd) followed by carrier transport behavior and contact resistance engineering across the metal-Graphene and the metal-Phosphorene interfaces using Density Functional Theory (DFT) and Non Equilibrium Green's Function (NEGF) computational methods. We have studied, how carrier transports at the interfaces is limited by van der Waals (vdW) gap across the interfaces and how the gap can be reduced by creating the Carbon vacancy (defect engineering) at the Graphene-Palladium interface. We have seen that the defect engineering enhances the Carbon-Palladium bond at the interface which reduces the van der Walls (vdW) gap, hence contact resistance due to corresponding reduction in the tunneling barrier width at the interface. We have also studied that the defect engineering (Phosphorous vacancy) at the Phosphorene-Palladium interface is not effective as Graphene-Palladium interface because it has less interfacial (vdW) gap than Graphene-Palladium interface intrinsically. © 2019 IEEE.

Item Type:	Conference Paper
Publication:	International Conference on Simulation of Semiconductor Processes and Devices, SISPAD
Publisher:	Institute of Electrical and Electronics Engineers Inc.
Additional Information:	The copyright for this article belongs to Institute of Electrical and Electronics Engineers Inc.
Keywords:	Chemical bonds; Computation theory; Contact resistance; Density functional theory; Palladium; Semiconductor devices; Van der Waals forces, Bonding nature; Carbon vacancy; Defect engineering; First principles; NEGF; Non-equilibrium Green's function; Transport behavior; Tunneling barrier, Graphene
Department/Centre:	Division of Electrical Sciences > Electronic Systems Engineering (Formerly Centre for Electronic Design & Technology)
Date Deposited:	07 Jan 2023 04:58
Last Modified:	07 Jan 2023 04:58
URI:	https://eprints.iisc.ac.in/id/eprint/78843

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