Enabling direct silicene integration in electronics: First principles study of silicene on NiSi2(111)

Cheng, Jian -Yih; Chan, Maria K. Y.; Lilley, Carmen M.

doi:10.1063/1.4963653

Title: Enabling direct silicene integration in electronics: First principles study of silicene on NiSi₂(111)

Journal Article · Mon Sep 26 00:00:00 EDT 2016 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4963653· OSTI ID:1344933

Cheng, Jian -Yih ^[1]; Chan, Maria K. Y. ^[2]; Lilley, Carmen M. ^[1]

Univ. of Illinois, Chicago, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)

Silicene on metal silicides poses promise for direct integration of silicene into electronic devices. The details of the metal silicide-silicene interface, however, may have significant effects on the electronic properties. In this work, the electronic properties of silicene on NiSi₂(111) and hydrogenated NiSi₂(111) (H:NiSi₂) substrates, as well as hydrogenated silicene (H:silicene) on a NiSi₂(111) substrate, were simulated using first principles methods. The preferred Si surface termination of NiSi₂ was determined through surface energy calculations, and the band structure and density of states (DOS) were calculated for the two-dimensional silicene and H:silicene layers. Hydrogenating NiSi₂ lowered the binding energy between silicene and the substrate and resulting in partial decoupling of the electronic properties. Relaxed silicene on H:NiSi₂ showed a small band gap opening of 0.14 eV. Silicene on H:NiSi₂ also had a calculated electron effective mass of 0.08m₀ and Fermi velocity of 0.39×10⁶ m/s, which are similar to the values for freestanding silicene. H:silicene on NiSi₂ retained its band structure and DOS compared to freestanding H:silicene. The band gap of H:silciene on NiSi₂ was 1.97 eV and is similar to freestanding H:silicene band gap of 2 eV. As a result, this research showed that hydrogenation may be a viable method for decoupling a silicene layer from a NiSi₂(111) substrate to tune its electronic properties.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1344933

Alternate ID(s):: OSTI ID: 1327437

Journal Information:: Applied Physics Letters, Vol. 109, Issue 13; ISSN 0003-6951

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

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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Engineering of Magnetically Intercalated Silicene Compound: An Overlooked Polymorph of EuSi ₂ Tokmachev, Andrey M.; Averyanov, Dmitry V.; Karateev, Igor A. Advanced Functional Materials, Vol. 27, Issue 18 https://doi.org/10.1002/adfm.201606603	journal	March 2017
Substrate-induced magnetism and topological phase transition in silicene Yang, Ke; Huang, Wei-Qing; Hu, Wangyu Nanoscale, Vol. 10, Issue 30 https://doi.org/10.1039/c8nr04570d	journal	January 2018

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