Ab initio simulations of metal contacts for graphene-based devices

Qin, Hancheng; Lu, Wenchang; Bernholc, J.

doi:10.1063/5.0091028

Ab initio simulations of metal contacts for graphene-based devices

Journal Article · Thu Jun 02 00:00:00 EDT 2022 · Journal of Applied Physics

DOI:https://doi.org/10.1063/5.0091028· OSTI ID:1982385

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North Carolina State University, Raleigh, NC (United States)

The precise atomic structure of a metal contact significantly affects the performance of nanoscale electronic devices. We use an accurate, DFT-based non-equilibrium Green’s function method to evaluate various metal contacts with graphene or graphene nanoribbons. Furthermore, for surface metal contacts not chemically bound to graphene, Ti contacts have lower resistance than those of Au, Ca, Ir, Pt, and Sr. However, as an edge contact, Ti has larger resistance than Au. Bridging O atoms at Ti and Au edge contacts lowers the transmission by over 30%.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: US Department of the Navy, Office of Naval Research (ONR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1982385

Alternate ID(s):: OSTI ID: 1871071

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 21 Vol. 131; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Ab initio simulations of metal contacts for graphene-based devices

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