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Title: Enabling direct silicene integration in electronics: First principles study of silicene on NiSi 2(111)

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 NiSi 2(111) and hydrogenated NiSi 2(111) (H:NiSi 2) substrates, as well as hydrogenated silicene (H:silicene) on a NiSi 2(111) substrate, were simulated using first principles methods. The preferred Si surface termination of NiSi 2 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 NiSi 2 lowered the binding energy between silicene and the substrate and resulting in partial decoupling of the electronic properties. Relaxed silicene on H:NiSi 2 showed a small band gap opening of 0.14 eV. Silicene on H:NiSi 2 also had a calculated electron effective mass of 0.08m 0 and Fermi velocity of 0.39×10 6 m/s, which are similar to the values for freestanding silicene. H:silicene on NiSi 2 retained its band structure and DOS compared to freestanding H:silicene. The band gap of H:silciene on NiSi 2 was 1.97 eV and is similar to freestanding H:silicene band gap of 2 eV. As amore » result, this research showed that hydrogenation may be a viable method for decoupling a silicene layer from a NiSi 2(111) substrate to tune its electronic properties.« less
 [1] ;  [2] ;  [1]
  1. Univ. of Illinois, Chicago, IL (United States)
  2. Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 109; Journal Issue: 13; Journal ID: ISSN 0003-6951
American Institute of Physics (AIP)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division
Country of Publication:
United States
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1327437