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

Abstract

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

Authors:
 [1];  [2];  [1]
  1. Univ. of Illinois, Chicago, IL (United States)
  2. Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
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
OSTI Identifier:
1344933
Alternate Identifier(s):
OSTI ID: 1327437
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 109; Journal Issue: 13; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Cheng, Jian -Yih, Chan, Maria K. Y., and Lilley, Carmen M.. Enabling direct silicene integration in electronics: First principles study of silicene on NiSi2(111). United States: N. p., 2016. Web. doi:10.1063/1.4963653.
Cheng, Jian -Yih, Chan, Maria K. Y., & Lilley, Carmen M.. Enabling direct silicene integration in electronics: First principles study of silicene on NiSi2(111). United States. doi:10.1063/1.4963653.
Cheng, Jian -Yih, Chan, Maria K. Y., and Lilley, Carmen M.. Mon . "Enabling direct silicene integration in electronics: First principles study of silicene on NiSi2(111)". United States. doi:10.1063/1.4963653. https://www.osti.gov/servlets/purl/1344933.
@article{osti_1344933,
title = {Enabling direct silicene integration in electronics: First principles study of silicene on NiSi2(111)},
author = {Cheng, Jian -Yih and Chan, Maria K. Y. and Lilley, Carmen M.},
abstractNote = {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.},
doi = {10.1063/1.4963653},
journal = {Applied Physics Letters},
number = 13,
volume = 109,
place = {United States},
year = {Mon Sep 26 00:00:00 EDT 2016},
month = {Mon Sep 26 00:00:00 EDT 2016}
}

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