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

Journal Article · Mon Jul 14 04:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4887353· OSTI ID:22308975

Rui, Wang ^[1]; Shaofeng, Wang; Xiaozhi, Wu ^[1]

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1. Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China)

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.

• OSTI ID: 22308975
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 2 Vol. 116; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

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