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Title: The formation and electronic properties of hydrogenated bilayer silicene from first-principles

Density-functional calculations of the formation and electronic properties of bilayer silicene and hydrogenated bilayer silicene are present. The structure optimization and phonon calculations are carried out to demonstrate that bilayer silicene has stable structure with AB stacking and preserves the linear energy dispersions near the K and K′ points in the hexagonal Brillouin zone, and our results agree well with the previous calculations. Based on the symmetry of bilayer silicene, we study the stability of four hydrogenated bilayer silicene by the phonon-mode analysis. The configurations of semihydrogenated one-layer and semihydrogenated double-layer are confirmed as dynamically stable with no imaginary phonon frequencies. The case of semihydrogenated one-layer shows ferromagnetic ground state due to the unpaired 3p electrons, while that of semihydrogenated double-layer is predicted to be a indirect band gap semiconductor with nonmagnetic ground state.
Authors:
 [1] ;  [2] ; ;  [1]
  1. Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22308975
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BRILLOUIN ZONES; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; DISPERSIONS; GROUND STATES; HYDROGENATION; LAYERS; OPTIMIZATION; PHONONS; SEMICONDUCTOR MATERIALS; SILICON COMPOUNDS; STABILITY; SYMMETRY