TY - JOUR
T1 - Concentration-Diversified Magnetic and Electronic Properties of Halogen-Adsorbed Silicene
AU - Nguyen, Duy Khanh
AU - Tran, Ngoc Thanh Thuy
AU - Chiu, Yu Huang
AU - Lin, Ming Fa
N1 - Funding Information:
This work was supported by the Physics Division, National Center for Theoretical Sciences (South), the Nation Science Council of Taiwan under the Grant No. NSC-102-2112-M-006-007-MY3. This work was also supported in part by the Ministry of Science and Technology of Taiwan, Republic of China, under Grant No. MOST 107-2112-M-153-002.
Publisher Copyright:
© 2019, The Author(s).
PY - 2019/12/1
Y1 - 2019/12/1
N2 - Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principle theoretical framework, including the adatom-diversified geometric structures, atom-dominated energy bands, spatial spin density distributions, spatial charge density distributions and its variations, 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 σ bands, and the recovery of low-energy π bands during the decrease of the halogen concentrations. Such feature-rich band structures can be verified by the angle-resolved photoemission spectroscopy experiment.
AB - Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principle theoretical framework, including the adatom-diversified geometric structures, atom-dominated energy bands, spatial spin density distributions, spatial charge density distributions and its variations, 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 σ bands, and the recovery of low-energy π bands during the decrease of the halogen concentrations. Such feature-rich band structures can be verified by the angle-resolved photoemission spectroscopy experiment.
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U2 - 10.1038/s41598-019-50233-w
DO - 10.1038/s41598-019-50233-w
M3 - Article
C2 - 31551450
AN - SCOPUS:85072614186
SN - 2045-2322
VL - 9
JO - Scientific Reports
JF - Scientific Reports
IS - 1
M1 - 13746
ER -