2019/01/31 by Duy Khanh Nguyen, Ngoc Thanh Thuy Tran, Nguyen, Duy Khanh +5
Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Topological Materials and Phenomena
paper · pdf · doi:10.48550/arxiv.1901.11202
openalex publication_date 2019/01/31 · openalex created_date 2019/02/21 · openalex updated_date 2026/07/28
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin density distributions, the spatial charge density distributions and its variations, and the spin- and orbital-projected density of states. Also, such physical quantities are sufficient to identify similar and different features in the double-side and single-side adsorptions. The former belongs to the concentration-depended finite gap semiconductors or p-type metals, while the latter display the valence energy bands with/without spin-splitting intersecting with the Fermi level. Both adsorption types show the halogen-related weakly dispersed bands at deep energies, the adatom-modified middle-energy sigma bands, and the recovery of low-energy pi bands during the destruction of the halogen concentrations. Such feature-rich band structures can be verified by the angle-resolved photoemission spectroscopy experiment.